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:
- Compute neighbor lists for atomistic systems☆59Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- Computing representations for atomistic machine learning☆73Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated 3 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆40Updated last week
- ☆21Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 4 months ago
- ☆24Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆31Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 4 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 6 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Tools for machine learnt interatomic potentials☆34Updated this week
- python workflow toolkit☆43Updated 2 weeks ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆91Updated 2 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- ☆23Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Active Learning for Machine Learning Potentials☆56Updated 2 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆56Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆59Updated last week
- ☆28Updated last month
- DeePMD-kit plugin for various graph neural network models☆48Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 10 months ago
- ⚛ download and manipulate atomistic datasets☆46Updated 8 months ago