cersonsky-lab / unsupervised-ml
This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"
☆14Updated 8 months ago
Alternatives and similar repositories for unsupervised-ml:
Users that are interested in unsupervised-ml are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Tools for machine learnt interatomic potentials☆26Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- ☆25Updated 5 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆18Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- ☆26Updated 3 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated last month
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 3 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- ☆21Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- ☆16Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 4 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- materials science related animations☆11Updated 3 months ago
- Library for Crystal Symmetry in Rust☆46Updated last week
- MACE_Osaka24 models☆14Updated 3 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated last week
- ☆10Updated this week
- A software for automating materials science computations☆30Updated last week
- A tool for calculating distortion parameters in coordination complexes.☆16Updated last year