More efficient and faster version of pyscal
☆31May 1, 2026Updated 2 months ago
Alternatives and similar repositories for pyscal3
Users that are interested in pyscal3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A flexible and performant framework for training machine learning potentials.☆37Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 2 months ago
- ☆15Feb 17, 2025Updated last year
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 7 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆22Jul 12, 2026Updated 2 weeks ago
- DFT dataset and machine learning models for high entropy alloys☆30Apr 19, 2024Updated 2 years ago
- A general parser for VASP☆16Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆15Mar 19, 2026Updated 4 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed pro…