About

What is
Atomiverse?

Atomiverse is a free, browser-based platform for visualising, building, and running quantum-chemistry calculations on molecular structures — no installation required.

Overview

Atomiverse provides an integrated molecular workbench entirely inside your web browser. Load structures from files (XYZ, CIF, SDF/MOL, multi-frame trajectories) or generate them from SMILES strings, then explore, edit, and compute — all without uploading data to a server.

Three modes, one viewer

The viewer operates in three complementary modes, each accessible via the mode switcher in the side panel.

View Mode

Rotate, pan, and zoom 3D structures. Measure bond lengths, angles, and dihedrals interactively. Customise display options such as atom radii, bond style, unit-cell overlays, and non-covalent interactions. Play back multi-frame trajectories and export high-resolution screenshots or animated GIFs.

Build Mode

Construct molecules atom-by-atom. Place atoms, adjust bond lengths and angles, set dihedral-angle constraints, and delete or replace atoms. Built structures can be saved as XYZ or converted to SMILES.

Run Mode experimental

Perform single-point energy evaluations, geometry optimisations (minimisation or transition-state search), and vibrational frequency calculations using a machine-learned interatomic potential (MLIP) running entirely in the browser via WebAssembly. No server round-trip required.

Additional features

Non-covalent interactions — automatic detection and visualisation of hydrogen bonds and close contacts.
Transition-state analysis — barrier heights and imaginary-frequency identification for multi-frame paths.
Flexible export — PNG screenshots, XYZ files, SMILES strings, and animated GIFs.
REST API — programmatic access to parsing, SMILES conversion, and builder endpoints.

How to cite

If you use Atomiverse in your work, please consider citing the relevant projects below.

Atomiverse (this web application)

Atomiverse — Interactive Molecular Visualization, Building & Computation.
https://www.atomiverse.com
xyzrender (molecular rendering)

Goodfellow, A. S. (2026). xyzrender: Publication-quality molecular graphics from the command line. (Version 0.1.0) [Computer software].
https://github.com/aligfellow/xyzrender

PET-MAD (machine-learned interatomic potential)

Malosso, C., Morado, J., Somoczi, T., Kapil, V., & Ceriotti, M. (2026). PET-MAD: a universal pet for everyone. arXiv:2603.02089.

@article{malosso2026petmad,
  title   = {PET-MAD: a universal pet for everyone},
  author  = {Malosso, Claudio and Morado, Joana and Somoczi, Tam{\'a}s
             and Kapil, Venkat and Ceriotti, Michele},
  journal = {arXiv preprint arXiv:2603.02089},
  year    = {2026}
}

mlip.cpp (WebAssembly MLIP runtime)

mlip.cpp — Fast MLIP inference in C++ / WebAssembly.
https://github.com/peterspackman/mlip.cpp

racerTS (conformer ensemble generation)

Schmid, S. P., Seng, H., Kläy, T., & Jorner, K. (2025). Rapid generation of transition-state conformer ensembles via constrained distance geometry. ChemRxiv.
doi:10.26434/chemrxiv-2025-d50pd

@misc{schmid_rapid_2025,
  title     = {Rapid generation of transition-state conformer ensembles
               via constrained distance geometry},
  url       = {https://chemrxiv.org/engage/chemrxiv/article-details/69173ebea10c9f5ca165ef65},
  doi       = {10.26434/chemrxiv-2025-d50pd},
  language  = {en},
  publisher = {ChemRxiv},
  month     = nov,
  author    = {Schmid, Stefan P. and Seng, Henrik and Kl\"ay, Thibault
               and Jorner, Kjell},
  year      = {2025},
}

CREST (conformer geometry deduplication)

Pracht, P., Bohle, F., & Grimme, S. (2020). Automated exploration of the low-energy chemical space with fast quantum chemical methods. Physical Chemistry Chemical Physics, 22(14), 7169–7192.
doi:10.1039/C9CP06869D

@article{pracht2020crest,
  title     = {Automated exploration of the low-energy chemical space
               with fast quantum chemical methods},
  author    = {Pracht, Philipp and Bohle, Fabian and Grimme, Stefan},
  journal   = {Physical Chemistry Chemical Physics},
  volume    = {22},
  number    = {14},
  pages     = {7169--7192},
  year      = {2020},
  publisher = {Royal Society of Chemistry},
  doi       = {10.1039/C9CP06869D},
}

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