RaymondZhurm / WyCrystLinks
Wyckoff Inorganic Crystal Generator Framework
☆26Updated 9 months ago
Alternatives and similar repositories for WyCryst
Users that are interested in WyCryst are comparing it to the libraries listed below
Sorting:
- Original implementation of CSPML☆29Updated 11 months ago
- ☆23Updated last year
- ☆13Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 3 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 8 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 9 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- Phonons from ML force fields☆23Updated 5 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 10 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- ☆72Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆45Updated last month
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- A foundational potential energy dataset for materials☆48Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- ☆31Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated last week
- Basic sanity checks for MOFs.☆32Updated 2 years ago