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☆12Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- ☆25Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆26Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 7 months 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 7 months ago
- Tools for machine learnt interatomic potentials☆33Updated last 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 last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated this week
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 11 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- Python interface for the zeo++ package☆10Updated 10 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 5 months ago
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated last year
- ☆26Updated this week
- ☆21Updated 2 weeks ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- A Benchmarking Framework for Crystal GNNs☆19Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated 2 weeks ago