lanl / ALF
A framework for performing active learning for training machine-learned interatomic potentials.
☆31Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for ALF
- MLP training for molecular systems☆40Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆41Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- MACE-OFF23 models☆24Updated 7 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- Computing representations for atomistic machine learning☆45Updated this week
- ☆41Updated 5 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆41Updated last year
- python workflow toolkit☆35Updated 2 weeks ago
- ☆20Updated 7 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆39Updated 2 weeks ago
- Force-field-enhanced Neural Networks optimized library☆23Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆61Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆69Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆45Updated 6 months ago
- ☆46Updated 3 weeks ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆45Updated this week
- tmQM dataset files☆46Updated 3 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆35Updated last month
- ☆36Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆39Updated last week
- Moment Invariants Local Atomic Descriptor☆30Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- ⚛ download and manipulate atomistic datasets☆38Updated last month
- AI-enhanced computational chemistry☆66Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated 3 months ago
- ☆57Updated this week