BingqingCheng / caceLinks
☆113Updated this week
Alternatives and similar repositories for cace
Users that are interested in cace are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆80Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- ☆32Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- ☆101Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- train and use graph-based ML models of potential energy surfaces☆118Updated 3 weeks ago
- ☆40Updated 3 weeks ago
- A foundational potential energy dataset for materials☆49Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated this week
- Active Learning for Machine Learning Potentials☆63Updated last month
- Python library for the construction of porous materials using topology and building blocks.☆80Updated 7 months ago
- A python library for calculating materials properties from the PES☆130Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆91Updated 3 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- Official implementation of DeepDFT model☆86Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- Metadynamics code on the G-space.☆14Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆37Updated 9 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- A... M... L...☆53Updated 3 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- ☆16Updated 3 months ago
- ☆24Updated last year