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:
- A collection of files related to machine learning force fields☆21Updated 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 10 months ago
- ☆17Updated 6 months ago
- Quick tools for materials chemistry☆18Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 weeks ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated last month
- zeo++ fork of the LSMO☆18Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆12Updated 2 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 10 months ago
- A software for automating materials science computations☆33Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated last month
- Tracking citations of atomistic simulation engines☆24Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 10 months ago
- ☆18Updated 4 years ago
- Python interface for the zeo++ package☆14Updated last month
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago