Scientific Products

Atomistica.online 2025

Atomistica.online 2025

Modern Online Tools for Atomistic Modeling and Analysis

Atomistica.online 2025 is the core platform of the scientific suite offered by Atomistica. It offers an expansive collection of cloud-based tools for atomistic calculations, molecular structure generation, property prediction, and descriptor analysis. Designed for researchers, students, and educators, this platform enables powerful computational workflows with zero installation and no coding required.

All tools are available freely for academic and teaching purposes, offering a high-value alternative to commercial software solutions.

Input Generators for Atomistic Codes

Efficiently prepare input files for popular codes for atomistic calculations:

  • ORCA Input Generator – Create customized ORCA input files.

  • ORCA Batch Generator – Generate multiple ORCA inputs in batch mode.

  • PSI4 Input Generator – Quickly set up jobs for PSI4.

  • QCxMS Input Generator – Set up simulations for mass spectra generation using QCxMS.

Online Calculators Based on Leading Codes and Models

Run essential quantum and semiempirical methods online:

  • GFNn-xTB (n=0,1,2), GFN-FF, and g-xTB calculators (by Grimme et al.)

  • MOPAC2016 Online – Semiempirical quantum chemistry (PM7, AM1, etc.)

  • SHERMO Online – Molecular thermodynamics and spectra via vibrational analysis.

  • OMol2025 – Latest from FAIR

  • UMA – Latest from FAIR

These online calculators support core functionalities of the original codes and are optimized for quick evaluations and teaching purposes.

Structure Builders and Molecular Preparation Tools

Simplify setup of complex systems with these intuitive generators:

  • Packmol Online – Generate solvated and multicomponent molecular systems.

  • Ionic Liquids Generator – Combine cations and anions to generate ILs and download optimized geometries.

  • Conformers Generator (ConfGen) – Generate low-energy 3D conformers from SMILES or structure files.

Property Predictors and Calculators

Accelerate research with AI-powered and rule-based tools:

  • IonIL-IM-D1 & D2 – Predict ionic liquid density from descriptors.

  • IonIL-IM-V – Predict viscosity of imidazolium-based ILs.

  • DEPRO – Estimate detonation properties of energetic compounds.

  • IR & UV Spectrum Generators – Visualize vibrational and electronic transitions.

  • ADME Calculator – Predict absorption, distribution, metabolism, and excretion parameters.

  • Descriptors Extraction (Auto/Manual) – Calculate features from output files or upload manually defined inputs.

Multiwfn-Based Online Tools

Leverage the power of Multiwfn for post-processing:

  • RDG Visualizer – Generate scatter plots and .cub files for non-covalent interaction analysis.

  • Molecular Surface Analyzer – Calculate molecular volume, surface area, and density.

  • Partial Density of States – Visualize PDOS (currently under improvement).

File Converters and Utilities

Useful utilities:

  • .gbw to .wfn/.wfx Converter – Convert ORCA-generated binary files for wavefunction analysis.

Why Atomistica.online 2025?

  • No installation required – Fully web-based.

  • Free for academia and education

  • Expanding ecosystem – Regularly updated with new tools.

  • Community-driven – Inspired by user feedback and real research needs.