lanl / Active-Learning-FrameworkLinks
☆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:
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- ☆15Updated 3 years ago
- add the influence of external field to REANN model☆24Updated 9 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 10 months ago
- ☆59Updated last month
- ☆21Updated 3 weeks ago
- ☆17Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆20Updated last year
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated 11 months ago
- Bottom-up Open-source Coarse-graining Software☆19Updated 11 months ago
- ☆27Updated last month
- MLP training for molecular systems☆49Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated last week
- ☆19Updated 3 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- MACE_Osaka24 models☆15Updated 6 months ago
- Official implementation of DeepDFT model☆80Updated 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
- ☆23Updated last year