orionarcher / pymatgen-io-openmmLinks
A Pymatgen IO module for setting up OpenMM simulations.
☆11Updated last year
Alternatives and similar repositories for pymatgen-io-openmm
Users that are interested in pymatgen-io-openmm are comparing it to the libraries listed below
Sorting:
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 8 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 8 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆17Updated 4 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 3 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated 2 weeks ago
- ☆26Updated 8 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated last month
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆25Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated 3 weeks ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆38Updated 2 months ago
- Python interface for the zeo++ package☆11Updated 11 months ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Library for Crystal Symmetry in Rust☆53Updated this week
- Tutorial to learn basic features of atomate2☆14Updated 10 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 9 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Updated 3 months ago