Atomistica.online – Terms of Use and Licensing Policy

Effective date: October 8, 2026.

Preamble

Atomistica.online is an independently developed and maintained ecosystem of scientific software applications designed to support research, education, data analysis, computational chemistry, physics, materials science, machine learning, and related scientific and professional activities.

The mission of Atomistica is to make advanced scientific computing tools accessible to researchers and educators while ensuring the long-term sustainability, reliability, and continued development of the platform.

Developing and maintaining scientific software requires substantial investments in research, programming, computational infrastructure, technical support, and ongoing improvements. For this reason, access to Atomistica applications is provided under clearly defined licensing conditions.

Selected applications are made available free of charge for eligible non-commercial academic research and teaching. Other applications or types of usage may require commercial or institutional licensing.

In return for access, users are expected to respect the intellectual contributions of the developers, properly acknowledge and cite the applications they use, comply with applicable licensing conditions, and use computational resources responsibly.

These Terms of Use and Licensing Policy establish the rights, responsibilities, and conditions governing access to the Atomistica ecosystem.

1. Scope and General Terms

1.1. Applications covered

These Terms apply to scientific software applications, online services, and desktop tools developed, maintained, or distributed as part of the Atomistica ecosystem, including but not limited to:

• Atomistica.online 2025 — online applications for atomistic modeling, molecular calculations, computational chemistry and physics, structure generation, property prediction, scientific data processing, and related activities.
• Data Explorer by Atomistica — online applications for statistical analysis, data exploration, and preparation of scientific datasets.
• ML Explorer by Atomistica — online applications for machine learning, regression, classification, predictive modeling, model interpretation, and related data-driven scientific workflows.
• Atomistica Desktop Applications — graphical user interfaces and associated utilities for scientific software, including desktop GUIs for ORCA and xTB.
• Additional Atomistica applications — future tools, modules, scientific utilities, and online or desktop applications offered under the Atomistica brand.

Individual applications may have additional licensing requirements, access restrictions, computational limits, or application-specific terms.

Where additional conditions apply, they supplement these general Terms. Any explicitly agreed individual license takes precedence regarding the matters it specifically governs.

1.2. Acceptance of Terms

By registering for an account, accessing, downloading, or using an Atomistica application, users acknowledge that they have read, understood, and agree to comply with these Terms and any applicable application-specific conditions.

Users who do not agree with these conditions must not use the corresponding applications.

1.3. Nature of the license

Access to Atomistica applications constitutes a limited, non-exclusive, non-transferable, and revocable permission to use the relevant software under the applicable licensing conditions.

Account registration, application approval, and access to online services do not transfer ownership of the software, its source code, infrastructure, documentation, or associated intellectual property.

Unless expressly permitted, users may not redistribute, sublicense, resell, or commercially exploit Atomistica software or services.

2. Registration, Account Verification, and Access

2.1. Centralized registration

Requests for access to Atomistica online applications are submitted through the official Atomistica Registration Portal:

https://registration.atomistica.online/

During registration, applicants are required to provide accurate information about themselves, their institutional or professional affiliation, their intended use of the platform, and the applications they wish to access.

Users may request access to one or more applications through the same registration process.

Submitting a registration request does not automatically grant access to any application.

2.2. Verification and approval

Registration requests are reviewed individually by the Atomistica administration.

Applications are generally reviewed once per week, although processing times may vary depending on the number of requests, the information provided, and the licensing requirements of the selected applications.

Atomistica reserves the right to request additional information when necessary to verify eligibility, institutional affiliation, intended use, or compliance with licensing requirements.

Approval may be granted for all, some, or none of the requested applications.

2.3. Institutional affiliation

Applicants requesting academic access are strongly encouraged to register using an official email address associated with their university, research institute, or educational institution.

Institutional email addresses are given priority during verification.

Applicants using personal email services, such as Gmail or similar providers, may be asked to provide evidence of their academic affiliation.

Acceptable evidence may include:

• An institutional webpage identifying the applicant.
• A scientific publication confirming the applicant’s institutional affiliation.
• An official letter or confirmation from the relevant institution.
• Other appropriate documentation demonstrating academic or research affiliation.

Possession of an institutional email address does not automatically establish eligibility for an Academic License.

2.4. Account administration

Upon approval, users receive instructions for accessing the authorized applications.

Users are responsible for maintaining the security of their accounts and login credentials.

Accounts are intended for individual use unless an institutional or organizational arrangement explicitly permits shared or multiple-user access.

Sharing account credentials, transferring access permissions, or allowing unauthorized individuals to use an approved account is prohibited.

Access to one Atomistica application does not automatically authorize access to other applications.

3. Academic Research and Teaching License

3.1. Eligibility

Where offered for a particular application, the Academic License permits eligible individuals to use that application free of charge for non-commercial academic research, scientific education, and teaching.

Eligible applicants generally include researchers, faculty members, postdoctoral researchers, students, and other authorized staff affiliated with recognized non-profit academic or research institutions.

These may include public universities, non-profit universities, governmental research institutes, public research organizations, and other qualifying non-profit educational institutions.

Eligibility is assessed based on both the applicant’s affiliation and the intended use of the application.

Academic affiliation alone does not automatically qualify every activity for non-commercial licensing.

3.2. Permitted academic activities

Subject to application-specific conditions, permitted activities may include:

• Independent, non-commercial scientific research.
• Preparation of academic publications, theses, and dissertations.
• University teaching, coursework, and student training.
• Non-commercial scientific collaborations among eligible academic institutions.
• Preparation and analysis of research datasets.
• Development and evaluation of scientific and computational methods for non-commercial academic purposes.

3.3. Conditions of free academic access

Where an Academic License is granted free of charge, this access is conditional upon:

1. Use exclusively within the approved non-commercial academic or teaching context.
2. Compliance with all relevant licensing and registration requirements.
3. Appropriate acknowledgment and citation of Atomistica applications in research outputs.
4. Responsible and fair use of computational resources.
5. Respect for intellectual property and third-party software licenses.
6. Accurate disclosure of institutional affiliation, funding arrangements, and commercial involvement where relevant.

Failure to comply with these conditions may result in suspension or termination of academic access.

3.4. Application-specific availability

Not all Atomistica applications are necessarily available under a free Academic License.

Certain applications, modules, computational services, or advanced features may require separate authorization, an institutional agreement, or a paid license.

The applicable license for each application is determined by the conditions communicated on its official product page, within the application, or through an individual licensing agreement.

4. Commercial and Industrial Licensing

4.1. Commercial use

A valid Commercial License or other express written authorization is required before using an Atomistica application for commercial purposes.

Commercial use includes, but is not limited to:

• Research conducted for or on behalf of commercial organizations.
• Industrial research and development.
• Contract research and paid scientific services.
• Consulting activities.
• Product design, optimization, or development.
• Analysis performed as part of commercial projects.
• Industry-funded research where the results are intended to provide commercial benefits.
• Proprietary research or confidential industrial investigations.
• Using Atomistica applications or their outputs as part of services provided to paying customers.
• Other activities undertaken primarily for commercial, industrial, or profit-generating purposes.

Such use requires appropriate authorization even when the individual operating the software is affiliated with an academic institution.

4.2. Commercial organizations

Commercial enterprises, private research companies, industrial laboratories, consulting firms, and other for-profit organizations are not automatically eligible for free academic access.

For-profit educational institutions and commercially operated research organizations may also require commercial or institutional licensing.

Any exceptions must be explicitly approved by Atomistica.

4.3. Academic-industry collaborations

Academic researchers participating in projects involving commercial organizations must disclose the nature of such collaboration when requesting or using academic access.

A Commercial License or specific written authorization is required when the application is used to perform work on behalf of a commercial organization, fulfill commercial research obligations, develop commercial products or services, or otherwise provide results for an identified commercial purpose.

This applies regardless of whether the computations are performed directly by a company employee or by an academic collaborator.

4.4. Publications involving commercial organizations

The Academic License does not automatically authorize the use of Atomistica applications in projects whose resulting publications or technical outputs involve commercial or for-profit organizations.

For research involving commercial co-authors, including individuals with dual academic and commercial affiliations, users must disclose the commercial participation and obtain written confirmation of the appropriate licensing arrangement before undertaking the relevant work with Atomistica applications.

Atomistica may require a Commercial License where the collaboration, funding arrangement, intended use, or expected benefit falls within the scope of commercial activity.

This policy applies to journal publications, conference papers, preprints, technical reports, white papers, patent applications, and other research or professional outputs.

The presence of commercial participants must not be concealed or misrepresented to obtain academic access.

4.5. Prevention of licensing circumvention

Commercial organizations may not avoid licensing requirements by arranging for individuals or academic collaborators to perform computational work under free Academic Licenses when that work is undertaken for a commercial purpose.

Similarly, users may not misrepresent the nature of their activities or their institutional affiliations to obtain access under inappropriate licensing conditions.

4.6. Obtaining a Commercial License

Applicants interested in commercial, industrial, consulting, or other professional uses should indicate the intended usage during registration.

The Atomistica team may contact the applicant to discuss the relevant applications, anticipated usage, computational requirements, number of users, and suitable licensing arrangements.

Commercial licensing conditions, including fees, duration, authorized users, and applicable restrictions, are established through individual agreements or published application-specific license terms.

For licensing inquiries, contact office@atomistica.online.

5. Mandatory Acknowledgment and Citation Policy

5.1. General principle

Atomistica applications are the result of independent scientific research, software development, and continuing technical work.

Proper acknowledgment of these contributions is a mandatory condition of the Academic License.

Users must appropriately acknowledge the Atomistica applications that materially contribute to their research, analyses, calculations, or published results.

Where a relevant scientific publication describing the application exists, users are required to cite that publication.

This obligation applies to scientific articles, conference papers, preprints, theses, dissertations, technical reports, and other scholarly outputs that substantially rely on the relevant Atomistica application.

5.2. Required scientific references

Users must cite the publications relevant to the Atomistica tools they have used.

Reference 1 — Atomistica.online and ORCA-related tools

Stevan Armaković and Sanja J. Armaković

ATOMISTICA.ONLINE – WEB APPLICATION FOR GENERATING INPUT FILES FOR ORCA MOLECULAR MODELING PACKAGE MADE WITH THE ANVIL PLATFORM

Molecular Simulation, 49 (1) (2023), 117–123.

https://doi.org/10.1080/08927022.2022.2126865

Reference 2 — xTB graphical user interfaces

Stevan Armaković and Sanja J. Armaković

ONLINE AND DESKTOP GRAPHICAL USER INTERFACES FOR XTB PROGRAM FROM ATOMISTICA.ONLINE

Molecular Simulation, 50 (2024), 560–570.

https://doi.org/10.1080/08927022.2024.2329736

Reference 3 — Machine learning and property prediction tools

Stevan Armaković and Sanja J. Armaković

PREDICTING PROPERTIES OF IMIDAZOLIUM-BASED IONIC LIQUIDS VIA ATOMISTICA.ONLINE: MACHINE LEARNING MODELS AND WEB TOOLS

Computation, 13 (9) (2025), 216.

https://doi.org/10.3390/computation13090216

5.3. Citation requirements for individual applications

The required references may vary depending on the specific application and its role in the research.

For applications without a dedicated scientific publication, users must acknowledge the application by name and identify Atomistica.online as its developer or provider.

Additional references may be introduced as new scientific articles describing Atomistica applications are published.

Users are responsible for consulting the citation information provided within individual applications or on their official webpages.

5.4. Acknowledgment in scientific publications

In addition to relevant references, users are encouraged to explicitly identify the Atomistica applications used in the computational or methodological sections of their publications.

For example:

Computational data processing and analysis were performed using [Application Name], developed by Atomistica.online (https://atomistica.online/).

Users must not present Atomistica-developed tools as independently developed software or conceal their use where acknowledgment is required.

5.5. Failure to acknowledge or cite

Failure to provide required acknowledgment or citations constitutes a violation of the Academic License.

Where an omission is identified, Atomistica may request that the user take reasonable corrective action, including adding appropriate references to a manuscript, correcting an available research output, or contacting the relevant publisher when appropriate.

Repeated or deliberate failure to comply may result in suspension or permanent termination of academic access.

Such violations do not automatically convert non-commercial research into commercial use. However, they may invalidate continued eligibility for free academic access.

6. Responsible Use and Computational Resources

6.1. Fair use

Atomistica applications operate using computational resources, software infrastructure, and services that require continuous maintenance.

Users are expected to use these resources responsibly and avoid activities that unnecessarily compromise performance, reliability, or availability for other users.

6.2. Prohibited activities

Unless expressly authorized, users must not:

• Share access credentials with unauthorized individuals.
• Circumvent account permissions, access restrictions, or licensing controls.
• Attempt to gain unauthorized access to servers, applications, databases, or other users’ information.
• Interfere with the normal operation or security of the platform.
• Intentionally overload computational infrastructure.
• Use automated scripts, bots, or bulk-processing systems to make excessive requests without permission.
• Redistribute, resell, or provide unauthorized commercial access to Atomistica applications.
• Misrepresent their identity, affiliation, or intended usage.
• Use the platform for activities that violate applicable laws or third-party rights.

6.3. Resource limitations

Atomistica may establish reasonable computational limits, request limits, file size restrictions, usage quotas, or other operational constraints.

Such restrictions may differ between applications and between academic, institutional, and commercial users.

6.4. Service availability

Access to individual applications may be temporarily restricted due to maintenance, technical issues, infrastructure limitations, software updates, or changes in licensing conditions.

Atomistica does not guarantee continuous or uninterrupted availability of its services.

7. Software Ownership and Intellectual Property

Atomistica applications, their original source code, graphical interfaces, documentation, original algorithms, designs, and other proprietary components remain the intellectual property of their respective rights holders.

Unless explicitly authorized under the applicable license, users may not copy, modify, redistribute, sublicense, reverse engineer, or commercially exploit proprietary Atomistica software beyond what is permitted by applicable law.

Users retain their rights in their own datasets, research materials, and original scientific results, subject to any applicable third-party rights or agreements.

Permission to use Atomistica software does not grant ownership of the software itself.

Atomistica applications may incorporate, interface with, or depend on third-party scientific software, libraries, and computational packages.

Those components remain subject to their respective licenses, citation requirements, and intellectual property conditions.

Users are responsible for complying with any applicable third-party licensing requirements when using software accessed through or in connection with Atomistica.

8. Scientific Responsibility and Disclaimer

Atomistica applications are intended to support scientific computing, research, education, and related professional activities.

Although significant efforts are made to maintain scientifically useful and reliable applications, all software and services are provided “as is” and “as available”, to the extent permitted by applicable law.

Atomistica does not guarantee the correctness, completeness, accuracy, reliability, or suitability of generated calculations, predictions, models, input files, or analytical results for any particular purpose.

Users are responsible for:

• Verifying generated input files and computational settings.
• Validating numerical and scientific results.
• Assessing the suitability of computational methods and machine learning models.
• Interpreting results within the limitations of the relevant scientific methods.
• Independently verifying results used for scientific, industrial, regulatory, or other consequential decisions.
• Ensuring compliance with applicable laws, professional standards, and third-party licenses.

To the extent permitted by applicable law, Atomistica and its developers disclaim liability for losses or damages arising from the use of, inability to use, or reliance upon the platform.

Nothing in these Terms excludes liability that cannot lawfully be excluded.

9. Data Uploads, Privacy, and Confidentiality

Some Atomistica applications allow users to upload molecular structures, datasets, computational inputs, or other scientific files for processing.

Users are responsible for ensuring that they have the necessary rights and permissions to upload and process such materials.

Users must not upload confidential, proprietary, sensitive, or personal data unless they have established that the relevant application and its applicable data-handling arrangements are suitable for such processing.

The handling of account information, uploaded materials, processing data, and any applicable retention periods is governed by the platform’s Privacy Policy and relevant application-specific notices.

Access to an Atomistica application does not, by itself, constitute a confidentiality agreement or a commitment to provide a dedicated private computing environment.

Special arrangements for confidential industrial research or restricted datasets may be addressed through separate agreements.

10. Suspension, Termination, and Enforcement

Atomistica reserves the right to restrict, suspend, or terminate access to individual applications or the platform as a whole when users violate these Terms or applicable licensing agreements.

Grounds for such action may include:

• Unauthorized commercial use.
• False or misleading registration information.
• Sharing or transferring accounts without authorization.
• Deliberate or repeated failure to comply with citation requirements.
• Attempts to circumvent licensing restrictions.
• Misuse of computational infrastructure.
• Unauthorized access or security violations.
• Other serious or repeated violations of these Terms.

Where appropriate, Atomistica may request clarification or corrective action before restricting access.

For serious violations, including security incidents or deliberate licensing circumvention, access may be suspended immediately.

Where unauthorized commercial use has occurred, Atomistica may seek payment of applicable licensing fees, compensation, or other remedies to the extent permitted by law and any applicable agreement.

Suspension or termination does not remove responsibilities arising from previous violations.

11. Supporting Atomistica.online

Atomistica is developed and maintained independently, with the objective of supporting scientific research and education while building a sustainable ecosystem of scientific applications.

Free academic access, where available, represents a contribution from the developers to the scientific community and depends on responsible use and recognition of the work involved.

Users and institutions who wish to support the continued development, maintenance, scientific improvements, documentation, and computational infrastructure of Atomistica are welcome to contribute.

Support is possible through scientific collaboration, institutional partnerships, appropriate acknowledgment and citations, commercial licensing, and voluntary financial contributions.

Voluntary support and donations do not replace mandatory licensing or citation requirements.

Users wishing to support Atomistica financially may visit:

https://buymeacoffee.com/atomistica

All contributions are appreciated and help support the continued development and availability of scientific applications.

12. Changes to Terms and Licensing Conditions

Atomistica may update these Terms to reflect changes in the available applications, licensing arrangements, technical infrastructure, operational requirements, or applicable laws.

The current version will be published on the official Atomistica website with its effective date.

Where required by applicable law or agreement, users will be notified of material changes and asked to accept updated conditions.

Additional licensing terms may be introduced for new applications or features.

Continued use following the effective date of applicable updates constitutes acceptance where permitted by law.

13. Contact Information

For questions regarding registration, academic eligibility, commercial licensing, institutional agreements, licensing compliance, or professional collaboration, please contact:

Atomistica.online

Email: office@atomistica.online

Website: https://atomistica.online/

Registration Portal: https://registration.atomistica.online/

By accessing or using Atomistica applications, users agree to comply with these Terms of Use and Licensing Policy and any applicable application-specific licensing conditions.