A Pymatgen IO module for setting up OpenMM simulations.
☆11Mar 15, 2024Updated 2 years 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Mar 24, 2025Updated last year
- A Python package for LAMMPS analysis tools☆18Mar 27, 2025Updated last year
- Python toolkit for molecular dynamics analysis☆45Updated this week
- Create new MOFs by combining generative AI and simulation on HPC☆30May 30, 2026Updated 3 months ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆34Nov 4, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆23Jun 10, 2024Updated 2 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆29Mar 5, 2023Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆56Nov 26, 2025Updated 10 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- ☆23Dec 10, 2024Updated last year
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆42Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 9 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years 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…☆14Aug 31, 2026Updated 3 weeks ago
- ☆10Sep 26, 2025Updated last year
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆27Sep 1, 2022Updated 4 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- Multi-Threaded Bader Charge Partitioning☆17Mar 17, 2026Updated 6 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Aug 14, 2026Updated last month
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆62Jul 16, 2023Updated 3 years ago
- Reproduction of CGCNN for predicting material properties☆29Sep 11, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆18Sep 12, 2023Updated 3 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- A package for quantum-classical modeling.☆16Aug 5, 2026Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Aug 28, 2026Updated 3 weeks ago
- Python package containing the core backend features and CLI for the NOMAD research data management software.☆118Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Sep 14, 2026Updated 2 weeks ago