hatemhelal / messLinks
MESS: Modern Electronic Structure Simulations
☆38Updated last week
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 this week
- ☆23Updated last year
- ☆22Updated 4 months ago
- Compute neighbor lists for atomistic systems☆60Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 5 months ago
- Nequix: Training a foundation model for materials on a budget.☆44Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆49Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated last week
- ☆12Updated 7 months ago
- CUDA implementations of MACE models☆15Updated last month
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 7 months ago
- ☆18Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- train and use graph-based ML models of potential energy surfaces☆106Updated last week
- Computing representations for atomistic machine learning☆73Updated 2 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆68Updated 2 weeks ago
- ☆26Updated last month
- Pretrained model for molecular wavefunctions☆41Updated 2 months ago
- ☆30Updated this week
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆35Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- Atomistic machine learning models you can use everywhere for everything☆22Updated last week
- MACE_Osaka24 models☆18Updated 9 months ago
- Build neural networks for machine learning force fields with JAX☆125Updated 4 months ago
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆14Updated 2 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆27Updated last month