autoatml / autoplexLinks
Code for automated fitting of machine learned interatomic potentials.
☆129Updated this week
Alternatives and similar repositories for autoplex
Users that are interested in autoplex are comparing it to the libraries listed below
Sorting:
- GRACE models and gracemaker (as implemented in TensorPotential package)☆75Updated 2 weeks ago
- ☆106Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- A foundational potential energy dataset for materials☆45Updated last week
- A python library for calculating materials properties from the PES☆125Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- ☆99Updated 11 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfaces☆112Updated this week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆56Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- ☆69Updated 2 years ago
- A... M... L...☆51Updated 3 years ago
- ☆30Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆49Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆86Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆97Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆105Updated last week
- Statistical Mechanics on Lattices☆89Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week