☆38Jan 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:
- ☆61Oct 2, 2026Updated last week
- ☆25Mar 12, 2026Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Aug 12, 2026Updated last month
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 4 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆27Jan 4, 2026Updated 9 months 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.
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 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…☆79May 23, 2025Updated last year
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 4 years ago
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- a python package for reduced density matrix techniques☆17Sep 4, 2020Updated 6 years ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 6 months ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆56Sep 30, 2026Updated last week
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- 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.
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- The main branch of the Pyxaid code☆12May 12, 2017Updated 9 years ago
- Tutorials showcasing various capabilities of Libra☆29Sep 5, 2026Updated last month
- Tutorials on CP2K calculations☆68Dec 16, 2021Updated 4 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated 3 months ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- A package for quantum-classical modeling.☆16Oct 1, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆57Aug 14, 2026Updated last month
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆16May 2, 2026Updated 5 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆71Sep 14, 2026Updated 3 weeks ago
- ☆26Oct 26, 2022Updated 3 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 4 years ago
- Open Quantum System Theory for Molecular Systems☆28Sep 25, 2026Updated 2 weeks ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆44Jul 21, 2022Updated 4 years ago