Popelier Group

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7 repositories

ichor
Public
Computational Chemistry Data Management Library for Machine Learning Force Field Development
machine-learning computational-chemistry high-performance-computing force-field data-management
Python
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MIT License
•10•16•0•0•Updated Nov 19, 2024Nov 19, 2024
PyMol-QTAIM
Public
PyMol-QTAIM visualiser plugin
Python
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Other
•1•2•0•0•Updated Jul 16, 2024Jul 16, 2024
WD24_dataset
Public
WD24 dataset is a water dimer dataset consisting of 100,000 geometries generated without molecular dynamics simulations. The dataset intends to uniformly sample the water dimer configuration space.
machine-learning dataset computational-chemistry force-field gaussian-process-regression water-simulation
0•0•0•0•Updated Jun 20, 2024Jun 20, 2024
REG
Public
Relative Energy Gradient method (Paul Popelier group: The University of Manchester)
Python
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Other
•1•4•0•0•Updated Oct 27, 2023Oct 27, 2023
FEREBUS-v7
Public
Fortran
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MIT License
•0•7•0•0•Updated Oct 24, 2023Oct 24, 2023
PyMol-REG
Public
Visualisation of REG results through PyMol GUI
Python
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MIT License
•0•0•0•0•Updated Jul 3, 2023Jul 3, 2023
ferebus-paper-data
Public
0•0•0•0•Updated Oct 11, 2022Oct 11, 2022