ase/ase

[Atomic Simulation Environment](https://wiki.fysik.dtu.dk/ase/): A Python library for working with atoms

Last synced at: about 1 month ago - Stars: 471 - Forks: 849

ugognw/python-comp-chem-utils

Utilities for computational catalysis.

Last synced at: 18 days ago - Stars: 1 - Forks: 1

Molcas/OpenMolcas

OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

Last synced at: about 1 month ago - Stars: 90 - Forks: 78

williammorrillo/molvis

PyMolVis is a molecular viewing program to generate high quality renders of molecules

Last synced at: 27 days ago - Stars: 0 - Forks: 0

lch_interfaces/dockonsurf

Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.

Last synced at: 22 days ago - Stars: 7 - Forks: 2

ligmascraper/ligma

The go library of https://gitlab.com/ligmascraper

Last synced at: about 1 year ago - Stars: 1 - Forks: 0

ligmascraper/cli

A command line interface for https://gitlab.com/ligmascraper/ligma

Last synced at: about 1 year ago - Stars: 2 - Forks: 1

light-and-molecules/newtonx

NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.

Last synced at: almost 2 years ago - Stars: 8 - Forks: 4

pouillon/gaufre 📦

GAUssian Fitting of Radial Entities.

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

ChemRacer/feoml_data

Last synced at: over 2 years ago - Stars: 1 - Forks: 0

a-potemkin/allium-cepa-tool

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

ollyfg/ChemTaxi

A work in progress as I learn Haskell. Ultimately I want it to come up with sane chemical reaction schemes for organic compounds.

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

sergey.gromov/amc

Standalone aMC development repository, submodule'd to MESSy & caaba-mecca repositories (mirror)

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

CMDR_Tvis/isomerus-native

A package, which models chemical compounds' isomers.

Last synced at: over 2 years ago - Stars: 1 - Forks: 0

theoretical-chemistry-jena/quantum-chemistry/ConfoCluster

Cluster analysis of conformere ensembles

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

verysure/path-mpnn

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

Eiceman/peakfindg

A small python based peak finding program. Originally based off of work carried out at Brookhaven National Labs with the Gas Phase Molecular Dynamics group using transient absorbance spectroscopy.

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

voglab/PersistentImages_Chemistry

New molecular representation based on Persistence Homology for chemical applications.

Last synced at: over 2 years ago - Stars: 1 - Forks: 3

KOLANICH/mol2scad.py

A tool to render mol and sdf files to OpenSCAD

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

ddkn/surfsci

Surface science tools for surface analysis techniques

Last synced at: about 1 month ago - Stars: 0 - Forks: 0

D1AL8/h.i.v.e.

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

Herr_Kobius/sio2-structure-genatator

This program uses the unit cell to generate a cuboid of the SiO2 structure.

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

seangenabe/chem-order-quiz

https://chem-order-quiz.netlify.com/ chemical elements ordering quiz

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

mcb2003/gcse-notes

A bunch of markdown notes for GCSE revision topics.

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

anakinsin/molecularchemistry

Scripts and Software to ease the tedious processes in NAMD, VMD, Gaussian, and the such.

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

tmcs/golfgame

The game that teaches theoretical chemistry with all the fun of a Crazy-Golf course.

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

atomsandbits/atomsandbits

atoms+bits is an open source, deep learning based chemical discovery platform. Self-host atoms+bits on your own servers, in a container, or on a cloud provider.

Last synced at: over 2 years ago - Stars: 3 - Forks: 0

Ekkehardt/metallucalc

Python3 scripts for metallurgists. Intended for educational purposes in Metallurgical Engineering. Usuable in compliance with GPLv3. Contributors welcome!

Last synced at: about 2 years ago - Stars: 0 - Forks: 0