nec-research / alebrewLinks
Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
☆21Updated 11 months ago
Alternatives and similar repositories for alebrew
Users that are interested in alebrew are comparing it to the libraries listed below
Sorting:
- ☆27Updated last month
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- Flow matching for accelerated simulation of atomic transport☆19Updated 7 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆44Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- python workflow toolkit☆43Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆22Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆51Updated 2 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 11 months ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- dataset augmentation for atomistic machine learning☆20Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Computing representations for atomistic machine learning☆73Updated this week
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- ☆11Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 9 months ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆24Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- ☆30Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- Depiction of Potential Energy Surfaces☆17Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year