Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent
☆10Feb 10, 2026Updated 8 months ago
Alternatives and similar repositories for inaqs
Users that are interested in inaqs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- ☆12Dec 6, 2025Updated 10 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Updated this week
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 9 months 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.
- ☆25Mar 12, 2026Updated 7 months ago
- SUEWS that speaks Python☆13Feb 18, 2023Updated 3 years ago
- IQmol version 3☆38Jul 1, 2026Updated 3 months ago
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 8 months ago
- DynEMol: tools for studying Excited State Dynamics of Electrons in Molecules☆11Oct 10, 2026Updated 2 weeks ago
- ☆27Oct 12, 2026Updated 2 weeks ago
- an open-source implementation of induced point-dipole polarizable embedding☆13Aug 16, 2026Updated 2 months ago
- A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires …☆18Aug 1, 2026Updated 2 months ago
- DFTB+ recipes☆11May 27, 2026Updated 5 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 6 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆27Jan 4, 2026Updated 9 months ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- Linear implementation of DFT calculations (CPU and GPU)☆29Mar 9, 2026Updated 7 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆12Sep 10, 2023Updated 3 years ago
- Modern and fast molecular analysis and modeling library for C++ and Python☆38Apr 21, 2025Updated last year
- The main branch of the Pyxaid code☆12May 12, 2017Updated 9 years ago
- ☆12Updated this week
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 3 years ago
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 5 months ago
- RAG-ESM is a retrieval-augmented framework that allows to condition pretrained ESM2 protein language models on homologous sequences☆29Aug 21, 2025Updated last year
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 3 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 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.
- ☆11Aug 30, 2020Updated 6 years ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- Flexible pipeline for building Sequence Similarity Networks, Genome Neighborhood Networks, and Genome Neighborhood Diagrams for the purpo…☆12Updated this week
- ☆52Jun 15, 2020Updated 6 years ago
- Optimized force field parameters for metal cations (Li+, Na+, K+, Cs+, Mg2+, Ca2+, Sr2+, and Ba2+) in combination with the TIP3P water mo…☆10Jan 30, 2019Updated 7 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- parKVFinder-win: thread-level parallel KVFinder for Windows☆10Sep 12, 2024Updated 2 years ago