2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.
☆25Dec 28, 2021Updated 4 years ago
Alternatives and similar repositories for chargemol
Users that are interested in chargemol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials Science Scripts☆13Aug 28, 2025Updated 10 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆32Jul 28, 2025Updated 11 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- ☆13Jan 4, 2024Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆18Feb 1, 2023Updated 3 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆23Sep 24, 2025Updated 10 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 10 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Automatic Topological Generator for Framework Structures☆20Mar 20, 2018Updated 8 years ago
- ☆137May 3, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- ☆23Dec 10, 2024Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated 2 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 10 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆96Jun 28, 2026Updated 3 weeks ago
- Basic sanity checks for MOFs.☆35Jul 6, 2026Updated 2 weeks ago
- High-throughput DFT of MOFs using ASE/VASP☆31May 22, 2023Updated 3 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- This software is a general purpose classical simulation package. Online documentation available at:☆101Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated 3 weeks ago
- ☆43Jan 17, 2025Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆22Jul 3, 2026Updated 3 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- LAMMPS plugin for AiiDA☆29Updated this week
- ☆37Mar 4, 2024Updated 2 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 9 months ago
- Band structure unfolding made easy!☆67Jul 6, 2026Updated 2 weeks ago