Grimme lab

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72 repositories

std2
Public
std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
computational-chemistry quantum-chemistry excited-states td-dft spin-flip nonlinear-response
Fortran
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GNU Lesser General Public License v3.0
•13•37•0•0•Updated Feb 21, 2025Feb 21, 2025
tad-dftd4
Public
PyTorch Autodiff DFT-D4 Implementation.
Python
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Apache License 2.0
•4•0•0•0•Updated Feb 21, 2025Feb 21, 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
•150•619•167•10•Updated Feb 20, 2025Feb 20, 2025
xtb_docs
Public
tight-binding computational-chemistry quantum-chemistry
Python
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Creative Commons Attribution Share Alike 4.0 International
•38•34•15•2•Updated Feb 20, 2025Feb 20, 2025
benchmark-LNCI16
Public
A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully
3•2•0•0•Updated Feb 20, 2025Feb 20, 2025
MindlessGen
Public
Mindless molecule generator in a Python package.
Python
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Apache License 2.0
•4•22•15•1•Updated Feb 19, 2025Feb 19, 2025
tad-mctc
Public
PyTorch Automatic Differentiation Utility for "tad" Projects.
Python
•
Apache License 2.0
•1•0•0•0•Updated Feb 18, 2025Feb 18, 2025
mctc-lib
Public
Modular computation tool chain library
computational-chemistry
Fortran
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Apache License 2.0
•19•17•6•1•Updated Feb 17, 2025Feb 17, 2025
tad-multicharge
Public
PyTorch Autodiff Multicharge (Classical Charge Models).
Python
•
Apache License 2.0
•1•0•0•0•Updated Feb 16, 2025Feb 16, 2025
dxtb
Public
Efficient And Fully Differentiable Extended Tight-Binding
automatic-differentiation pytorch tight-binding computational-chemistry quantum-chemistry
Python
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Apache License 2.0
•12•82•3•0•Updated Feb 16, 2025Feb 16, 2025
tad-dftd3
Public
PyTorch Autodiff DFT-D3 Implementation.
Python
•
Apache License 2.0
•6•0•0•0•Updated Feb 16, 2025Feb 16, 2025
multicharge
Public
Electronegativity equilibration model for atomic partial charges
computational-chemistry
Fortran
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Apache License 2.0
•17•15•1•0•Updated Feb 15, 2025Feb 15, 2025
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
•45•30•0•0•Updated Feb 14, 2025Feb 14, 2025
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•27•4•2•Updated Feb 14, 2025Feb 14, 2025
dftd4
Public
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran
•
GNU Lesser General Public License v3.0
•51•19•0•0•Updated Feb 14, 2025Feb 14, 2025
ptb
Public
Density matrix (P) tight-binding (TB)
tight-binding computational-chemistry quantum-chemistry
Fortran
•4•7•1•0•Updated Feb 10, 2025Feb 10, 2025
CPCM-X
Public
Extended conductor-like polarizable continuum solvation model
Fortran
•
GNU Lesser General Public License v3.0
•7•18•3•0•Updated Feb 9, 2025Feb 9, 2025
newspecmatch
Public
A small tool for the quantitativ comparison of IR spectra.
Fortran
•
GNU General Public License v3.0
•4•4•0•0•Updated Feb 6, 2025Feb 6, 2025
QCxMS2
Public
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Fortran
•
GNU Lesser General Public License v3.0
•3•10•1•0•Updated Feb 4, 2025Feb 4, 2025
qvSZP
Public
Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
Fortran
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GNU General Public License v3.0
•3•7•0•0•Updated Feb 3, 2025Feb 3, 2025
QCxMS2-data
Public
Data of spectra calculations with QCxMS2
GNU General Public License v3.0
•0•0•0•0•Updated Jan 21, 2025Jan 21, 2025
DRACO
Public
Dynamic Radii Adjustment for COntinuum Solvation
Fortran
•
GNU General Public License v3.0
•2•12•3•0•Updated Jan 16, 2025Jan 16, 2025
molecularGSM
Public
code for single-ended and double-ended molecular GSM
C++
•
MIT License
•30•2•0•0•Updated Jan 10, 2025Jan 10, 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
simple-dftd3
Public
reimplementation of the DFT-D3 program
Fortran
•
GNU Lesser General Public License v3.0
•30•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
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Other
•0•6•0•0•Updated Dec 17, 2024Dec 17, 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
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GNU General Public License v3.0
•1•1•0•0•Updated Dec 12, 2024Dec 12, 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
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MIT License
•0•0•0•0•Updated Nov 28, 2024Nov 28, 2024
xtb-feedstock
Public
A conda-smithy repository for xtb.
Shell
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BSD 3-Clause "New" or "Revised" License
•7•1•0•0•Updated Nov 25, 2024Nov 25, 2024