JaGeo / Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
☆17Updated last year
Alternatives and similar repositories for Advanced_Jobflow_Tutorial:
Users that are interested in Advanced_Jobflow_Tutorial are comparing it to the libraries listed below
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 9 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated this week
- ☆25Updated 6 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 11 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 5 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆28Updated last week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- ☆26Updated this week
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 9 months ago
- Alchemical machine learning interatomic potentials☆15Updated 6 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week
- Python interface for the zeo++ package☆10Updated 8 months ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆26Updated 3 weeks ago
- ☆17Updated last month
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 5 months ago
- ☆19Updated last month
- Library for Crystal Symmetry in Rust☆49Updated this week
- ☆22Updated 2 years ago
- Reproduction of CGCNN with fine-tuning for predicting material properties☆15Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 10 months ago
- Tutorial to learn basic features of atomate2☆14Updated 7 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated last week