JaGeo / Advanced_Jobflow_TutorialLinks
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
☆17Updated 2 years ago
Alternatives and similar repositories for Advanced_Jobflow_Tutorial
Users that are interested in Advanced_Jobflow_Tutorial are comparing it to the libraries listed below
Sorting:
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- This repository contains the official PyTorch implementation of MatRIS.☆15Updated 3 weeks ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 3 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- ☆25Updated 2 years ago
- Python interface for the zeo++ package☆15Updated 3 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated 3 weeks ago
- 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
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years 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
- Licensed under Academic Non-Commercial Share-Alike License☆16Updated 3 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- A fully featured ASE calculator for xTB☆21Updated last year
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- DFT dataset and machine learning models for high entropy alloys☆20Updated last year
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week