enze-chen / mi-book-2022Links
Jupyter Book source files for 2022 MSD summer research internship.
☆13Updated 2 years ago
Alternatives and similar repositories for mi-book-2022
Users that are interested in mi-book-2022 are comparing it to the libraries listed below
Sorting:
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- ☆12Updated last week
- Quick tools for materials chemistry☆19Updated last year
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- ☆17Updated 8 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated 3 weeks ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 3 months ago
- materials science related animations☆13Updated 10 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- DFT dataset and machine learning models for high entropy alloys☆20Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- LAMMPS plugin for AiiDA☆26Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- ☆19Updated 4 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- A software for automating materials science computations☆33Updated last month
- ☆20Updated last year
- Python interface for the zeo++ package☆15Updated 3 months ago