Matgenix / jobflow-remoteLinks
jobflow-remote is a Python package to run jobflow workflows on remote resources.
☆35Updated last week
Alternatives and similar repositories for jobflow-remote
Users that are interested in jobflow-remote are comparing it to the libraries listed below
Sorting:
- Library for Crystal Symmetry in Rust☆58Updated last week
- ☆12Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- Tools for machine learnt interatomic potentials☆39Updated 2 weeks ago
- Defect analysis modules for pymatgen☆59Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Generate symmetrized force constants☆26Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆105Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated this week
- Phonons from ML force fields☆23Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 4 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- More efficient and faster version of pyscal☆25Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- ☆42Updated last week
- Tracking citations of atomistic simulation engines☆26Updated last week
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated 3 weeks ago
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 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…☆20Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated 4 months ago