ASK-Berkeley / StABlE-TrainingLinks
[TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
☆14Updated 6 months ago
Alternatives and similar repositories for StABlE-Training
Users that are interested in StABlE-Training are comparing it to the libraries listed below
Sorting:
- ☆26Updated 2 weeks ago
- ☆23Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated 3 weeks ago
- ☆11Updated 7 months ago
- ☆30Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 8 months ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated 7 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- ☆60Updated 3 weeks ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆19Updated 4 months ago
- MACE-OFF23 models☆43Updated 7 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆57Updated last week
- MESS: Modern Electronic Structure Simulations☆37Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- MLP training for molecular systems☆53Updated this week
- An overview of literature that discusses the use of machine learning for atomistic simulations☆45Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- Computing representations for atomistic machine learning☆73Updated last week
- The architector python package - for 3D metal complex design. C22085☆67Updated 2 weeks ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆25Updated 3 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆92Updated 2 weeks ago