graphcore-research / messLinks
MESS: Modern Electronic Structure Simulations
☆20Updated last year
Alternatives and similar repositories for mess
Users that are interested in mess are comparing it to the libraries listed below
Sorting:
- Computing representations for atomistic machine learning☆75Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆83Updated this week
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆42Updated this week
- Pretrained model for molecular wavefunctions☆55Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆73Updated this week
- MESS: Modern Electronic Structure Simulations☆43Updated 4 months ago
- python workflow toolkit☆43Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- ☆23Updated 2 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆112Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆23Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 9 months ago
- ☆22Updated 8 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆64Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆62Updated 6 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆34Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆51Updated 2 weeks ago
- A flexible and performant framework for training machine learning potentials.☆32Updated this week
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Updated last year
- ☆22Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated 3 weeks 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…☆14Updated last month
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated this week
- ☆17Updated 4 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated 2 months ago
- CUDA implementations of MACE models☆23Updated 5 months ago
- Tools for machine learnt interatomic potentials☆42Updated last week
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 4 years ago