ASK-Berkeley / MLFF-distillLinks
[ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians"
☆20Updated 6 months ago
Alternatives and similar repositories for MLFF-distill
Users that are interested in MLFF-distill are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- MACE-OFF23 models☆48Updated 8 months ago
- MLP training for molecular systems☆54Updated last month
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- ☆30Updated 3 weeks ago
- ☆61Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆110Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆55Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Repository for the tmQMg dataset files and analysis scripts.☆15Updated last month
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆59Updated 3 weeks ago
- Implementing PaiNN in Pytorch Geometric☆15Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆21Updated 3 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated last week
- The architector python package - for 3D metal complex design. C22085☆70Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated last week
- ☆48Updated 3 years ago
- ☆18Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Flow matching for accelerated simulation of atomic transport☆21Updated last week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- ☆20Updated 11 months ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- tmQM dataset files☆55Updated 7 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago