Fast, open RMSD_n crystal-packing similarity for molecular crystals (OXtalign)
☆23Sep 18, 2026Updated last month
Alternatives and similar repositories for oxtalign
Users that are interested in oxtalign are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching☆35Aug 28, 2026Updated last month
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆12Apr 1, 2025Updated last year
- A python package for the prediction of chemical shieldings of organic solids and beyond.☆23Sep 30, 2026Updated 3 weeks ago
- Code for Autoregressive Boltzmann Generators. Paper Link: https://arxiv.org/abs/2606.27361☆26Jun 26, 2026Updated 3 months ago
- HIP: Hessians with Interatomic Potentials☆49Sep 8, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python-based real-space Kohn-Sham DFT accelerated by machine-learned charge density (J. Comput. Chem.)☆18Updated this week
- LAMMPS-GUI - The graphical interface for learning and running LAMMPS☆17Oct 12, 2026Updated last week
- Genarris is a random molecular crystal structure generator.☆40Oct 4, 2026Updated 2 weeks ago
- CartNet repository to predict properties from crystal structures☆16Sep 23, 2025Updated last year
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Functional and Learnable Cell dynamicS☆22May 13, 2025Updated last year
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"☆11Apr 20, 2026Updated 6 months ago
- Generator of polynomial machine learning potentials☆23Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Oct 14, 2026Updated last week
- STable AutoCorrelation Integral Estimator for time-correlated data☆20Oct 12, 2026Updated last week
- ☆19Oct 14, 2026Updated last week
- ☆29Nov 3, 2025Updated 11 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- Strong Stochastic Flow Maps.☆50Jun 2, 2026Updated 4 months ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆42Oct 8, 2026Updated 2 weeks ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆36Updated this week
- ☆27Jul 30, 2025Updated last year
- A library to align rigid molecules and clusters☆13Oct 16, 2026Updated last week
- electrostatic model sandbox based on the MACE MLIP architecture☆38Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆25Oct 3, 2024Updated 2 years ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- A Python toolkit to perform common tensor operations in Continuum Mechanics☆27Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 9 months ago
- ☆96Oct 10, 2026Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months ago
- Atomistic foundation models for materials simulation and discovery. Research previews from Kairos Materials.☆57Oct 2, 2026Updated 2 weeks ago
- Generate symmetrized force constants☆31Updated this week