Grimme lab

All

70 repositories

tad-dftd4
Public
PyTorch Autodiff DFT-D4 Implementation.
Python
•
Apache License 2.0
•4•0•0•0•Updated Jan 4, 2025Jan 4, 2025
dxtb
Public
Efficient And Fully Differentiable Extended Tight-Binding
automatic-differentiation pytorch tight-binding computational-chemistry quantum-chemistry
Python
•
Apache License 2.0
•11•77•3•0•Updated Jan 3, 2025Jan 3, 2025
tad-mctc
Public
PyTorch Automatic Differentiation Utility for "tad" Projects.
Python
•
Apache License 2.0
•1•0•0•0•Updated Jan 3, 2025Jan 3, 2025
dxtb-feedstock
Public
A conda-smithy repository for dxtb.
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Jan 2, 2025Jan 2, 2025
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
•149•603•177•6•Updated Dec 22, 2024Dec 22, 2024
simple-dftd3
Public
reimplementation of the DFT-D3 program
Fortran
•
GNU Lesser General Public License v3.0
•29•0•0•0•Updated Dec 20, 2024Dec 20, 2024
censo-feedstock
Public
A conda-smithy repository for censo.
BSD 3-Clause "New" or "Revised" License
•3•0•0•0•Updated Dec 17, 2024Dec 17, 2024
confrank
Public
ConfRank - Enhancing conformer ranking using pairwise training
Python
•
Other
•0•5•0•0•Updated Dec 17, 2024Dec 17, 2024
CENSO
Public
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
computational-chemistry quantum-chemistry nmr-spectroscopy optical-rotation
Python
•
GNU Lesser General Public License v3.0
•12•26•5•2•Updated Dec 16, 2024Dec 16, 2024
MindlessGen
Public
Mindless molecule generator in a Python package.
Python
•
Apache License 2.0
•3•21•22•0•Updated Dec 16, 2024Dec 16, 2024
tad-dftd3
Public
PyTorch Autodiff DFT-D3 Implementation.
Python
•
Apache License 2.0
•6•0•0•0•Updated Dec 15, 2024Dec 15, 2024
tad-multicharge
Public
PyTorch Autodiff Multicharge (Classical Charge Models).
Python
•
Apache License 2.0
•1•0•0•0•Updated Dec 15, 2024Dec 15, 2024
dftd4
Public
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran
•
GNU Lesser General Public License v3.0
•50•19•0•0•Updated Dec 15, 2024Dec 15, 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 Dec 13, 2024Dec 13, 2024
NumgradPy
Public
Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.
dft derivatives python
Python
•
GNU General Public License v3.0
•1•1•0•0•Updated Dec 12, 2024Dec 12, 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
•44•28•0•0•Updated Dec 11, 2024Dec 11, 2024
xtb_docs
Public
tight-binding computational-chemistry quantum-chemistry
Python
•
Creative Commons Attribution Share Alike 4.0 International
•37•34•15•2•Updated Dec 11, 2024Dec 11, 2024
multicharge
Public
Electronegativity equilibration model for atomic partial charges
computational-chemistry
Fortran
•
Apache License 2.0
•15•14•2•1•Updated Dec 2, 2024Dec 2, 2024
mpgrep
Public
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.
Python
•
MIT License
•0•0•0•0•Updated Nov 28, 2024Nov 28, 2024
xtb-feedstock
Public
A conda-smithy repository for xtb.
Shell
•
BSD 3-Clause "New" or "Revised" License
•7•0•0•0•Updated Nov 25, 2024Nov 25, 2024
homebrew-qc
Public
Brew formulas for xtb and related quantum chemistry programs
computational-chemistry quantum-chemistry homebrew-tap
Ruby
•
BSD 2-Clause "Simplified" License
•5•7•5•1•Updated Nov 22, 2024Nov 22, 2024
QCxMS
Public
Quantum mechanic mass spectrometry calculation program
Fortran
•
GNU Lesser General Public License v3.0
•22•4•0•0•Updated Nov 20, 2024Nov 20, 2024
gcp
Public
Geometrical Counter-Poise Correction
computational-chemistry counterpoise fortran-package-manager
Fortran
•
GNU Lesser General Public License v3.0
•7•11•11•3•Updated Nov 19, 2024Nov 19, 2024
qcxms-feedstock
Public
A conda-smithy repository for qcxms.
Shell
•
BSD 3-Clause "New" or "Revised" License
•3•0•0•0•Updated Nov 15, 2024Nov 15, 2024
mctc-lib
Public
Modular computation tool chain library
computational-chemistry
Fortran
•
Apache License 2.0
•18•17•6•1•Updated Nov 10, 2024Nov 10, 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
CPCM-X
Public
Extended conductor-like polarizable continuum solvation model
Fortran
•
GNU Lesser General Public License v3.0
•7•18•5•5•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
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