PinwenGuan / JAX-TherMoLinks
A demo code for implementation of differentiable thermodynamic modeling in JAX.
☆10Updated 4 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:
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆23Updated last year
- A flexible and performant framework for training machine learning potentials.☆30Updated last week
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Updated last year
- NIST Interatomic Potential Repository property calculation tools☆12Updated 2 months ago
- ☆42Updated this week
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- Sparse Gaussian Process Potentials☆28Updated last month
- ☆17Updated 7 months ago
- Ideal Adsorbed Solution Theory☆59Updated 4 years ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆21Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆89Updated last week
- Machine Learned Interatomic Potential Tools☆24Updated last week
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- ☆11Updated last year
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆64Updated this week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆30Updated last week
- ☆17Updated 2 months ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- ☆34Updated last year
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆28Updated 2 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Updated 4 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆24Updated 2 weeks ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week