orionarcher / pymatgen-io-openmm
A Pymatgen IO module for setting up OpenMM simulations.
☆11Updated 11 months ago
Alternatives and similar repositories for pymatgen-io-openmm:
Users that are interested in pymatgen-io-openmm are comparing it to the libraries listed below
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 7 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated 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 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 8 months ago
- Library for Crystal Symmetry in Rust☆42Updated this week
- ☆12Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆17Updated 6 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 6 months ago
- Tools for machine learnt interatomic potentials☆21Updated this week
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆18Updated 3 months ago
- Python interface for the zeo++ package☆9Updated 5 months ago
- ☆21Updated 3 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 2 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- A fully featured ASE calculator for xTB☆16Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆30Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆38Updated last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 7 months ago
- ☆17Updated last month
- Create new MOFs by combining generative AI and simulation on HPC☆21Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Compute neighbor lists for atomistic systems☆36Updated this week