☆34Jan 31, 2024Updated 2 years ago
Alternatives and similar repositories for NEXMD
Users that are interested in NEXMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆54Apr 21, 2026Updated last week
- ☆24Mar 12, 2026Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated last month
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated 3 months 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.
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 11 months ago
- Multipurpose ab initio MD program.☆12Updated this week
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Wave-function analysis tool library☆27Mar 29, 2026Updated last month
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 8 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- The main branch of the Pyxaid code☆12May 12, 2017Updated 8 years 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.
- Tutorials on CP2K calculations☆66Dec 16, 2021Updated 4 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Tutorials showcasing various capabilities of Libra☆24Apr 17, 2026Updated 2 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆34Apr 18, 2023Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆47Apr 6, 2026Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Oct 15, 2025Updated 6 months 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.
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- ☆26Oct 26, 2022Updated 3 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Open Quantum System Theory for Molecular Systems☆26Apr 24, 2026Updated last week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 7 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 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.
- BoFiN HEOM Python version.☆17Aug 28, 2023Updated 2 years ago
- AI-enhanced computational chemistry☆141Mar 9, 2026Updated last month
- A python utility to convert between XYZ and Z-matrix geometries.☆43Jul 21, 2022Updated 3 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Apr 23, 2026Updated last week
- Developer repository for the LATTE code☆49Feb 23, 2026Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 3 years ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago