☆12Aug 14, 2025Updated last year
Alternatives and similar repositories for NanoParticleTools
Users that are interested in NanoParticleTools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Jul 29, 2024Updated 2 years ago
- ☆24Dec 10, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- A Python package for retrieving arXiv papers and filter them out with respect to some specific regex pattern.☆12Jul 22, 2026Updated 3 months ago
- ☆23Jan 25, 2023Updated 3 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.
- ☆11Aug 29, 2022Updated 4 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 7 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argon…☆11Jun 30, 2025Updated last year
- ☆11Apr 22, 2024Updated 2 years ago
- Configuration-driven, reproducible ML workflows for molecules and materials, with DOE, auditable artifacts and agent-assisted execution.☆20Aug 29, 2026Updated 2 months ago
- ☆16Feb 9, 2026Updated 8 months ago
- fast functionalisation of molecules☆40Nov 8, 2021Updated 4 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.
- ☆19Oct 24, 2018Updated 8 years ago
- General post-processing scripts used for my research☆18Apr 17, 2018Updated 8 years ago
- Electronegativity equilibration model for atomic partial charges☆26Oct 26, 2026Updated last week
- fastsolv python package, website, and paper code☆54Aug 27, 2025Updated last year
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- Reaction Model MetaData (RMMD) is a schema and file format for sharing reaction models and their provenance.☆11Oct 9, 2026Updated 3 weeks ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 4 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- ☆16Nov 29, 2023Updated 2 years ago
- 2025년 고려대학교 MatKor 스터디 - C++로 SQLIte 만들기☆18Jun 7, 2025Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning☆10Jun 26, 2020Updated 6 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years 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.
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 6 years ago
- ☆13Oct 21, 2018Updated 8 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆33Updated this week