Grimme lab

Quantum chemistry software - Made in Bonn.

University of Bonn

Pinned Repositories

CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Language:Python26 6 4010
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran28 2 01
dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Language:Fortran20 2 04
dxtb
Efficient And Fully Differentiable Extended Tight-Binding
Language:Python71 5 4211
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
Language:Fortran35 4 1612
QCxMS
Quantum mechanic mass spectrometry calculation program
Language:Fortran4 2 02
stda
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
Language:Fortran31 7 1613
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran591 33 503148
xtb-python
Python API for the extended tight binding program package
Language:Python102 5 6530
xtb_docs
Language:Python35 9 2936

Grimme lab's Repositories

grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran591 33 503148
grimme-lab/xtb-python
Python API for the extended tight binding program package
Language:Python102 5 6530
grimme-lab/dxtb
Efficient And Fully Differentiable Extended Tight-Binding
Language:Python71 5 4211
grimme-lab/xtb_docs
Language:Python35 9 2936
grimme-lab/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran28 2 01
grimme-lab/CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Language:Python26 6 4010
grimme-lab/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Language:Fortran20 2 04
grimme-lab/MindlessGen
Mindless molecule generator in a Python package.
Language:Python20 1 293
grimme-lab/CPCM-X
Extended conductor-like polarizable continuum solvation model
Language:Fortran18 3 57
grimme-lab/mctc-lib
Modular computation tool chain library
Language:Fortran16 5 1218
grimme-lab/multicharge
Electronegativity equilibration model for atomic partial charges
Language:Fortran13 4 814
grimme-lab/gcp
Geometrical Counter-Poise Correction
Language:Fortran11 4 157
grimme-lab/homebrew-qc
Brew formulas for xtb and related quantum chemistry programs
Language:Ruby6 3 25
grimme-lab/qvSZP
Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
Language:Fortran5 2 03
grimme-lab/QCxMS
Quantum mechanic mass spectrometry calculation program
Language:Fortran4 2 02
grimme-lab/wp12-teaching
Resources for teaching quantum chemistry courses in Bonn
Language:Batchfile4 3 00
grimme-lab/confrank
ConfRank - Enhancing conformer ranking using pairwise training
Language:Python3 1 00
grimme-lab/benchmark-solvMPCONF196
Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
Language:Shell1 2 0
grimme-lab/GFN-FF_Ln_An
This repository is dedicated to the publication "Fast and Robust Modeling of Lanthanide- and Actinide-Containing Complexes, Biomolecules, and Molecular Crystals with the extended GFN-FF model".
Language:Python1 1 10
grimme-lab/censo-feedstock
A conda-smithy repository for censo.
1 0
grimme-lab/DipCONFS-DipCONFL
Geometries and electronic properties of the DipCONFS benchmark and DipCONFL data set.
grimme-lab/dxtb-feedstock
A conda-smithy repository for dxtb.
grimme-lab/mpgrep
Python script using the Materials Project REST API to compound and structure data from the Materials Project database, based on a given list of IDs.
Language:Python
grimme-lab/qcxms-feedstock
A conda-smithy repository for qcxms.
Language:Shell1 0
grimme-lab/simple-dftd3
reimplementation of the DFT-D3 program
Language:Fortran
grimme-lab/tad-dftd3
PyTorch Autodiff DFT-D3 Implementation.
grimme-lab/tad-dftd4
PyTorch Autodiff DFT-D4 Implementation.
Language:Python
grimme-lab/tad-mctc
PyTorch Automatic Differentiation Utility for "tad" Projects.
grimme-lab/tad-multicharge
PyTorch Autodiff Multicharge (Classical Charge Models).
grimme-lab/xtb-feedstock
A conda-smithy repository for xtb.
Language:Shell2 01