materialsproject / foundationLinks
☆17Updated 2 months ago
Alternatives and similar repositories for foundation
Users that are interested in foundation are comparing it to the libraries listed below
Sorting:
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- Library for Crystal Symmetry in Rust☆52Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆29Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆22Updated 6 months ago
- Tutorial to learn basic features of atomate2☆14Updated 9 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- Generate symmetrized force constants☆21Updated 2 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆16Updated this week
- A fully featured ASE calculator for xTB☆20Updated 8 months ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated last year
- ☆25Updated 7 months ago
- 2017-09-26 Linux source.☆13Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆14Updated 2 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 11 months ago
- ☆20Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 2 months ago
- ☆26Updated 2 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 2 weeks ago
- ☆40Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year