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)☆24Nov 1, 2016Updated 9 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Apr 14, 2026Updated 2 weeks ago
- ☆10Sep 27, 2024Updated last year
- Ab Initio Energies☆10Nov 22, 2025Updated 5 months ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 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.
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years 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
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 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 last month
- bash scripts for buiding and managing hpc based on open hpc.☆23Dec 27, 2025Updated 4 months ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years 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
- 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.
- CP2K binaries for 32/64 bit Windows☆31Jan 12, 2026Updated 3 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 3 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 6 months ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- ☆31Apr 16, 2018Updated 8 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 3 months ago
- Main repository for the CP-PAW code☆12Apr 19, 2026Updated last week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Apr 7, 2026Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- gammcor code☆11Mar 10, 2026Updated last month
- Repository for the code and documentation of EveRplot☆14Jul 20, 2023Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆46Jan 16, 2026Updated 3 months ago
- LOL(英雄联盟)一键载入自定义 天赋(符文)☆10Sep 18, 2022Updated 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.
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆38Apr 12, 2026Updated 2 weeks ago
- ☆13Dec 14, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.☆57Jan 23, 2026Updated 3 months ago
- Python Client of CodeLab Adapter v2.☆11Sep 22, 2021Updated 4 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago