lanl / Active-Learning-Framework
☆10Updated 2 years ago
Alternatives and similar repositories for Active-Learning-Framework
Users that are interested in Active-Learning-Framework are comparing it to the libraries listed below
Sorting:
- ☆25Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- ☆19Updated 3 years ago
- ☆17Updated 4 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- MACE-OFF23 models☆31Updated 3 months ago
- MACE_Osaka24 models☆14Updated 4 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- A Continuous Action Space Tree search for INverse desiGn (CASTING)☆13Updated last year
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- ☆15Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 11 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆48Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- Gromacs Topology Files for common Ionic Liquids☆20Updated 6 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆19Updated 8 months ago
- python workflow toolkit☆39Updated 2 months ago
- add the influence of external field to REANN model☆23Updated 7 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 3 weeks ago
- NN PES for reactions.☆11Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Original implementation of CSPML☆24Updated 4 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆35Updated last month
- Force-field-enhanced Neural Networks optimized library☆46Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 9 months ago