SparkyTruck / deepmd-jaxLinks
A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.
☆33Updated this week
Alternatives and similar repositories for deepmd-jax
Users that are interested in deepmd-jax are comparing it to the libraries listed below
Sorting:
- Compute neighbor lists for atomistic systems☆71Updated last week
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- ☆21Updated last year
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- python workflow toolkit☆43Updated 3 weeks ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- Equivariant machine learning interatomic potentials in JAX.☆83Updated this week
- Pretrained model for molecular wavefunctions☆52Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆98Updated last week
- DeePMD-kit plugin for various graph neural network models☆52Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- ☆40Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated last week
- PySCF with auto-differentiation☆92Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆24Updated last year
- plane wave basis set density functional thoery code☆19Updated 7 months ago
- Library for Crystal Symmetry in Rust☆69Updated last week
- ☆23Updated 2 years ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆13Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- ☆11Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- Generating Deep Potential with Python☆71Updated last week
- Tools for machine learnt interatomic potentials☆42Updated last week