bkoz37 / labutilLinks
Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling
☆15Updated 4 years ago
Alternatives and similar repositories for labutil
Users that are interested in labutil are comparing it to the libraries listed below
Sorting:
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆44Updated this week
- Compute neighbor lists for atomistic systems☆60Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- python workflow toolkit☆43Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆69Updated 3 weeks ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- Computing representations for atomistic machine learning☆73Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- Active Learning for Machine Learning Potentials☆58Updated last month
- ☆21Updated last year
- ☆27Updated last month
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- Tools for machine learnt interatomic potentials☆38Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆69Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆23Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆22Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- ☆17Updated 4 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆62Updated last week
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated 3 weeks ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 2 weeks ago
- ☆28Updated 3 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week