materialsproject / foundation
☆17Updated last month
Alternatives and similar repositories for foundation:
Users that are interested in foundation are comparing it to the libraries listed below
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 9 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- ☆19Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆15Updated 5 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆28Updated this week
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Tutorial to learn basic features of atomate2☆14Updated 7 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 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Library for Crystal Symmetry in Rust☆49Updated last week
- A collection of files related to machine learning force fields☆21Updated last year
- Primer of crystal symmetry and space group☆15Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 5 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last month
- ☆25Updated 6 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- ⚛ download and manipulate atomistic datasets☆44Updated 4 months ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆18Updated 11 months ago
- ☆12Updated 3 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 2 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆31Updated this week
- ☆16Updated 9 months ago
- ☆22Updated 2 years ago