metatensor / metatrainLinks
Train, fine-tune, and manipulate machine learning models for atomistic systems
☆45Updated this week
Alternatives and similar repositories for metatrain
Users that are interested in metatrain are comparing it to the libraries listed below
Sorting:
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated this week
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Compute neighbor lists for atomistic systems☆60Updated last week
- Computing representations for atomistic machine learning☆74Updated last week
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- python workflow toolkit☆43Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- ⚛ download and manipulate atomistic datasets☆47Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- ☆27Updated last month
- Library for Crystal Symmetry in Rust☆58Updated this week
- MACE_Osaka24 models☆19Updated 10 months ago
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 2 months ago
- dataset augmentation for atomistic machine learning☆20Updated 3 months ago
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Atomistic machine learning models you can use everywhere for everything☆28Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- Tracking citations of atomistic simulation engines☆25Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week