hatemhelal / messLinks
MESS: Modern Electronic Structure Simulations
☆43Updated 2 months ago
Alternatives and similar repositories for mess
Users that are interested in mess are comparing it to the libraries listed below
Sorting:
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆80Updated last week
- ☆23Updated 2 years ago
- ☆22Updated 6 months ago
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- ☆19Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆52Updated 2 weeks ago
- CUDA implementations of MACE models☆20Updated 3 months ago
- ☆12Updated 9 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 2 weeks ago
- ☆13Updated 11 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- ☆31Updated last week
- Build neural networks for machine learning force fields with JAX☆127Updated 6 months ago
- ☆31Updated 2 months ago
- Atomistic machine learning models you can use everywhere for everything☆31Updated this week
- 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.☆50Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆56Updated 2 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Pretrained model for molecular wavefunctions☆46Updated 4 months ago
- python workflow toolkit☆45Updated this week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year