sirmarcel / cmlkitLinks
tools for machine learning in condensed matter physics and quantum chemistry
☆33Updated 3 years ago
Alternatives and similar repositories for cmlkit
Users that are interested in cmlkit are comparing it to the libraries listed below
Sorting:
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- ☆21Updated last year
- ☆21Updated 6 years ago
- The Wren sits on its Roost in the Aviary.☆60Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- python workflow toolkit☆43Updated last week
- The course materials for "Machine Learning in Chemistry 101"☆81Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 3 months ago
- Sparse Gaussian Process Potentials☆27Updated 5 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆92Updated 2 weeks ago
- ☆26Updated 2 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆118Updated last week
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Active Learning for Machine Learning Potentials☆56Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- graph2mat: Graph to matrix conversion☆16Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆66Updated 11 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- The architector python package - for 3D metal complex design. C22085☆67Updated 2 weeks ago