ASK-Berkeley / StABlE-TrainingLinks
[TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
☆14Updated 2 weeks ago
Alternatives and similar repositories for StABlE-Training
Users that are interested in StABlE-Training are comparing it to the libraries listed below
Sorting:
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- ☆12Updated 9 months ago
- ☆31Updated last week
- ☆23Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated 2 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆80Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆68Updated last month
- ☆32Updated 2 months ago
- ☆65Updated last month
- MESS: Modern Electronic Structure Simulations☆43Updated 2 months ago
- Computing representations for atomistic machine learning☆74Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- train and use graph-based ML models of potential energy surfaces☆114Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- MACE-OFF23 models☆53Updated 10 months ago
- MLP training for molecular systems☆54Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 7 months ago
- ☆11Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- ☆22Updated 7 months ago
- Atomistic machine learning models you can use everywhere for everything☆31Updated this week