An ASE interface to Amesp
☆13Oct 8, 2023Updated 2 years ago
Alternatives and similar repositories for PyAmesp
Users that are interested in PyAmesp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Jul 24, 2026Updated 2 weeks ago
- Ab Initio Energies☆10Aug 3, 2026Updated last week
- ☆10Sep 27, 2024Updated last year
- Multi-collinear functional☆10Feb 12, 2026Updated 5 months 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.
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 11 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 4 months ago
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 2 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 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.
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Jun 16, 2026Updated last month
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 7 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 6 months ago
- ☆19Apr 30, 2026Updated 3 months ago
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 10 months ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 7 months ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated 2 months 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.
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- gammcor code☆11Mar 10, 2026Updated 4 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- ☆14Dec 14, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 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.
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- LOL(英雄联盟)一键载入自定义天赋(符文)☆10Sep 18, 2022Updated 3 years ago
- ☆22Nov 29, 2021Updated 4 years ago
- Python Client of CodeLab Adapter v2.☆11Sep 22, 2021Updated 4 years ago
- ☆15Jan 1, 2020Updated 6 years ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated last month
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 9 years ago