PinwenGuan / JAX-TherMoLinks
A demo code for implementation of differentiable thermodynamic modeling in JAX.
☆10Updated 3 years ago
Alternatives and similar repositories for JAX-TherMo
Users that are interested in JAX-TherMo are comparing it to the libraries listed below
Sorting:
- A flexible and performant framework for training machine learning potentials.☆20Updated last week
- On-the-fly generator of space-group irreducible representations☆52Updated this week
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆20Updated 9 months ago
- ☆34Updated 8 months ago
- Input script for Monte Carlo (GCMC) simulations☆18Updated 10 months ago
- ☆17Updated 3 months ago
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- Machine Learned Interatomic Potential Tools☆24Updated this week
- ☆40Updated this week
- Builder for molecular systems☆17Updated 3 months ago
- Sparse Gaussian Process Potentials☆26Updated 3 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆46Updated last month
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- ☆25Updated 8 months ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated 2 weeks ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- Ideal Adsorbed Solution Theory☆56Updated 4 years ago
- Library for Crystal Symmetry in Rust☆52Updated this week
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated last year
- Tools for machine learnt interatomic potentials☆33Updated last week
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- Auto-differentiated descriptors using Enzyme☆12Updated 3 months ago
- python workflow toolkit☆40Updated this week
- dataset augmentation for atomistic machine learning☆19Updated 2 weeks ago
- Python Package for electrochemical analysis☆23Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago