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Grimme lab (@grimme-lab)

grimme-lab

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xtb

Semiempirical Extended Tight-Binding Program Package

xtb-python

Python API for the extended tight binding program package

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

xtb_docs

qc2-teaching

Resources for teaching quantum chemistry courses in Bonn

nlopt-f

Fortran bindings for the NLopt library

stda

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

xtb4stda

sTDA-xTB Hamiltonian for ground state

mctc-lib

Modular computation tool chain library

orca.vim

Syntax highlighting for Orca input files in vim

numsa

Solvent accessible surface area calculation

multicharge

Electronegativity equilibration model for atomic partial charges

rmsd-tool

Tool to calculate the root mean square deviation between molecular structures

gcp

Geometrical Counter-Poise Correction

enso

energetic sorting of conformer rotamer ensembles

blas-interface

Interface declarations for basic linear algebra subprograms

xtbiff

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations

CPCM-X

Extended conductor-like polarizable continuum solvation model

DRACO

Dynamic Radii Adjustment for COntinuum Solvation

cefine

commandline define

CRENSO

Scripts to automate CREST and CENSO for calculating various properties

ml4nmr

Machine learning-based correction for computed NMR chemical shifts

ORCA4wB97X-3c

Fortran script for setting up a ωB97X-3c calculation with ORCA.

avogadro-container

Container version of avogadro1 for distros not supporting avogadro1 anymore

lnqm

Large scale lanthanoid dataset

mstore

Molecular structure store for testing

homebrew-qc

Brew formulas for xtb and related quantum chemistry programs

PubGrep

Simple bash script using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

wp12-teaching

Resources for teaching quantum chemistry courses in Bonn

newspecmatch

A small tool for the quantitativ comparison of IR spectra.

ptb

Density matrix (P) tight-binding (TB)

gbsa-parameters

Parameter files for the GBSA implicit solvation model

benchmark-LNCI16

A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully

qvSZP

Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

benchmark-HS13L

A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elements

lapack-interface

Interface declarations for linear algebra package

benchmark-solvMPCONF196

Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248

bch616-teaching

This project contains the resources used for teaching the Bachelor of Science course "Computational Chemistry" (Elective Module BCh 6.1.6) at the university of Bonn.

ArchitectorWrapper

NumgradPy

Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.

mol-entropy

A collection of input geometries used in https://doi.org/10.26434/chemrxiv.13626083.v1