gitlab.com topics: computational chemistry
fragment-qc/conformer
A tool for building molecular and periodic systems
Last synced at: about 1 month ago - Stars: 1 - Forks: 2
ugognw/python-comp-chem-utils
Utilities for computational catalysis.
Last synced at: about 1 month ago - Stars: 1 - Forks: 1
williammorrillo/molvis
PyMolVis is a molecular viewing program to generate high quality renders of molecules
Last synced at: about 1 month ago - Stars: 0 - Forks: 0
theoretical-chemistry-jena/quantum-chemistry/Spicy
Quantum chemistry with ONIOM methods
Last synced at: almost 2 years ago - Stars: 5 - Forks: 1
cest-group/aimsChain-py3
A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )
Last synced at: about 2 years ago - Stars: 0 - Forks: 1
madschumacher/atomiccolorfitter
Here, we try to fit the color scheme for atoms :)
Last synced at: about 2 years ago - Stars: 0 - Forks: 0
Psideralis/scientific-utilities
We will offer a Free Software mayor command line version of HyperScientia and separate visualization tools. For a privative commercial Psideralis full mayor GUI version contact us for more information. Wiki: https://gitlab.com/Psideralis/scientific-utilities/-/wikis/home
Last synced at: about 2 years ago - Stars: 0 - Forks: 0
zronyj/lttc-gni
This program calculates the energy of a triangulene or a graphene nanoisland -GNI- using a Huckel matrix, and diagonalizes it.
Last synced at: about 2 years ago - Stars: 0 - Forks: 0
ioChem-BD/iochem-bd-docker
This repository contains all the required files to run ioChem-BD software using Docker.
Last synced at: over 2 years ago - Stars: 2 - Forks: 2
chliu2018/cqcg
The desCriptor generator for Quantum Chemical calculations with GPAW.
Last synced at: over 2 years ago - Stars: 0 - Forks: 0
zronyj/emtccm-mqt-i-dft
DFT calculations in Orca for the assignments in the MQT I course.
Last synced at: about 2 years ago - Stars: 0 - Forks: 0
zronyj/emtccm-fortran-evaluation-exercises
This program solves the Evaluation Exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.
Last synced at: over 1 year ago - Stars: 0 - Forks: 0
gvallverdu/pyorca
Python classes to manage input generation or analysis of ORCA output files.
Last synced at: over 2 years ago - Stars: 0 - Forks: 0
LLindenbauer/Hartree-Fock-Tutorial
Jupyter Notebook working out the HF-Method for H2 with STO-3G - also a (quite steep) python primer.
Last synced at: over 1 year ago - Stars: 1 - Forks: 1