ICAMS / grace-tensorpotentialLinks
GRACE models and gracemaker (as implemented in TensorPotential package)
☆81Updated last month
Alternatives and similar repositories for grace-tensorpotential
Users that are interested in grace-tensorpotential are comparing it to the libraries listed below
Sorting:
- ☆117Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- ☆101Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆92Updated 4 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Updated 10 months ago
- A python library for calculating materials properties from the PES☆130Updated last week
- ☆41Updated last week
- Python library for the construction of porous materials using topology and building blocks.☆82Updated 8 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆129Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 2 months ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- A foundational potential energy dataset for materials☆50Updated 3 weeks ago
- A... M... L...☆52Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- ☆17Updated 3 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆128Updated last week
- train and use graph-based ML models of potential energy surfaces☆119Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- ☆73Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆88Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆51Updated 2 weeks ago
- Statistical Mechanics on Lattices☆92Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆194Updated 2 months ago