materialsproject / foundationLinks
☆17Updated 9 months ago
Alternatives and similar repositories for foundation
Users that are interested in foundation are comparing it to the libraries listed below
Sorting:
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Library for Crystal Symmetry in Rust☆69Updated last week
- Tools for machine learnt interatomic potentials☆42Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- dataset augmentation for atomistic machine learning☆22Updated last month
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated last month
- ☆12Updated this week
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Tracking citations of atomistic simulation engines☆26Updated this week
- Tutorial to learn basic features of atomate2☆15Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- ☆42Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Primer of crystal symmetry and space group☆16Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆29Updated last year
- materials science related animations☆13Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated this week
- ☆27Updated last year
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated 2 years ago
- python workflow toolkit☆43Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- Alchemical machine learning interatomic potentials☆32Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆23Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated 2 months ago
- Phonons from ML force fields☆23Updated 6 months ago