cersonsky-lab / unsupervised-mlLinks
This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"
☆14Updated last year
Alternatives and similar repositories for unsupervised-ml
Users that are interested in unsupervised-ml are comparing it to the libraries listed below
Sorting:
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- A fully featured ASE calculator for xTB☆21Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- ☆26Updated 11 months ago
- Tracking citations of atomistic simulation engines☆25Updated 3 weeks ago
- A collection of files related to machine learning force fields☆21Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆25Updated 10 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- materials science related animations☆13Updated 9 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Tool for finding atomic environments in crystal structures☆22Updated 5 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- ☆26Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- ☆17Updated 7 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year