lanl / ALFLinks
A framework for performing active learning for training machine-learned interatomic potentials.
☆39Updated 2 months ago
Alternatives and similar repositories for ALF
Users that are interested in ALF are comparing it to the libraries listed below
Sorting:
- ☆32Updated 3 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Active Learning for Machine Learning Potentials☆63Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Metadynamics code on the G-space.☆14Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- ☆40Updated 3 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆70Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- Computing representations for atomistic machine learning☆74Updated last week
- ☆113Updated this week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- train and use graph-based ML models of potential energy surfaces☆118Updated 3 weeks ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆91Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆80Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 3 weeks ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago