Grimme lab

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69 repositories

CENSO
Public
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
computational-chemistry quantum-chemistry nmr-spectroscopy optical-rotation
Python
•
GNU General Public License v3.0
•10•25•6•3•Updated Nov 5, 2024Nov 5, 2024
xtb
Public
Semiempirical Extended Tight-Binding Program Package
tight-binding computational-chemistry quantum-chemistry force-field atomistic-simulations
Fortran
•
GNU Lesser General Public License v3.0
•144•581•167•5•Updated Nov 3, 2024Nov 3, 2024
multicharge
Public
Electronegativity equilibration model for atomic partial charges
computational-chemistry
Fortran
•
Apache License 2.0
•14•13•3•1•Updated Oct 31, 2024Oct 31, 2024
dxtb
Public
Efficient And Fully Differentiable Extended Tight-Binding
automatic-differentiation pytorch tight-binding computational-chemistry quantum-chemistry
Python
•
Apache License 2.0
•11•65•2•2•Updated Oct 30, 2024Oct 30, 2024
MindlessGen
Public
Mindless molecule generator in a Python package.
Python
•
Apache License 2.0
•3•20•17•0•Updated Oct 30, 2024Oct 30, 2024
wp12-teaching
Public
Resources for teaching quantum chemistry courses in Bonn
Batchfile
•
Creative Commons Attribution Share Alike 4.0 International
•0•4•0•0•Updated Oct 30, 2024Oct 30, 2024
simple-dftd3
Public
reimplementation of the DFT-D3 program
Fortran
•
GNU Lesser General Public License v3.0
•26•0•0•0•Updated Oct 29, 2024Oct 29, 2024
tad-dftd4
Public
PyTorch Autodiff DFT-D4 Implementation.
Python
•
Apache License 2.0
•4•0•0•0•Updated Oct 29, 2024Oct 29, 2024
dxtb-feedstock
Public
A conda-smithy repository for dxtb.
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Oct 26, 2024Oct 26, 2024
xtb_docs
Public
tight-binding computational-chemistry quantum-chemistry
Python
•
Creative Commons Attribution Share Alike 4.0 International
•35•35•13•1•Updated Oct 24, 2024Oct 24, 2024
qvSZP
Public
Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
Fortran
•
GNU General Public License v3.0
•3•5•0•0•Updated Oct 23, 2024Oct 23, 2024
tad-dftd3
Public
PyTorch Autodiff DFT-D3 Implementation.
Python
•
Apache License 2.0
•6•0•0•0•Updated Oct 21, 2024Oct 21, 2024
tad-mctc
Public
PyTorch Automatic Differentiation Utility for "tad" Projects.
Python
•
Apache License 2.0
•1•0•0•0•Updated Oct 21, 2024Oct 21, 2024
tad-multicharge
Public
PyTorch Autodiff Multicharge (Classical Charge Models).
Python
•
Apache License 2.0
•1•0•0•0•Updated Oct 14, 2024Oct 14, 2024
crest
Public
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Fortran
•
GNU Lesser General Public License v3.0
•42•28•0•0•Updated Oct 12, 2024Oct 12, 2024
CPCM-X
Public
Extended conductor-like polarizable continuum solvation model
Fortran
•
GNU Lesser General Public License v3.0
•7•18•4•4•Updated Oct 4, 2024Oct 4, 2024
benchmark-solvMPCONF196
Public
Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
Shell
•0•1•0•0•Updated Sep 19, 2024Sep 19, 2024
dftd4
Public
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran
•
GNU Lesser General Public License v3.0
•49•20•0•0•Updated Sep 16, 2024Sep 16, 2024
DipCONFS-DipCONFL
Public
Geometries and electronic properties of the DipCONFS benchmark and DipCONFL data set.
benchmark dataset computational-chemistry
0•0•0•0•Updated Sep 12, 2024Sep 12, 2024
GFN-FF_Ln_An
Public
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".
Python
•0•1•1•0•Updated Sep 10, 2024Sep 10, 2024
xtb-python
Public
Python API for the extended tight binding program package
tight-binding computational-chemistry quantum-chemistry
Python
•
GNU Lesser General Public License v3.0
•30•102•33•3•Updated Sep 3, 2024Sep 3, 2024
mctc-lib
Public
Modular computation tool chain library
computational-chemistry
Fortran
•
Apache License 2.0
•17•15•6•0•Updated Aug 31, 2024Aug 31, 2024
gcp
Public
Geometrical Counter-Poise Correction
computational-chemistry counterpoise fortran-package-manager
Fortran
•
GNU Lesser General Public License v3.0
•6•11•10•1•Updated Aug 27, 2024Aug 27, 2024
confrank
Public
ConfRank - Enhancing conformer ranking using pairwise training
Python
•
Other
•0•3•0•0•Updated Aug 22, 2024Aug 22, 2024
wB97X-3c
Public
Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.
Tcl
•3•7•0•0•Updated Aug 17, 2024Aug 17, 2024
dxtb-data
Public
Data for the "dxtb" Framework.
Jupyter Notebook
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Apache License 2.0
•0•0•0•0•Updated Aug 14, 2024Aug 14, 2024
acqm
Public
For the parameterization of the EEQ model, we created a set of actinide structures called AcQM using the Architector. In total, the set contains 1283 actinide complexes.
1•0•0•0•Updated Aug 5, 2024Aug 5, 2024
ptb
Public
Density matrix (P) tight-binding (TB)
tight-binding computational-chemistry quantum-chemistry
Fortran
•3•7•1•0•Updated Jul 29, 2024Jul 29, 2024
PubGrep
Public
Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.
Python
•
MIT License
•3•8•0•0•Updated Jul 29, 2024Jul 29, 2024
mstore
Public
Molecular structure store for testing
computational-chemistry
Fortran
•
Apache License 2.0
•7•5•0•1•Updated Jun 13, 2024Jun 13, 2024