Centre for Computational Science (UCL)

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37 repositories

ferrmion
Public
Rusty Fermion-Qubit Encoding
chemistry quantum-computing fermion fermionic-information-theory
Python
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MIT License
•0•6•7•0•Updated Dec 30, 2025Dec 30, 2025
TIES
Public
Topology Superimposition based on joint graph traversal
Python
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MIT License
•1•9•8•1•Updated Dec 22, 2025Dec 22, 2025
TN4QA
Public
Python
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MIT License
•0•2•4•0•Updated Dec 19, 2025Dec 19, 2025
EasyVVUQ
Public
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
python simulation verification uncertainty-quantification hpc-applications vvuq
Jupyter Notebook
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GNU Lesser General Public License v3.0
•29•98•14•2•Updated Dec 6, 2025Dec 6, 2025
Nbed
Public
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
chemistry quantum quantum-computing quantum-chemistry embedding
Python
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Other
•2•10•19•2•Updated Nov 14, 2025Nov 14, 2025
QIML
Public
Quantum Informed Machine Learning for Predicting Spatiotemporal Chaos
Jupyter Notebook
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MIT License
•0•1•0•0•Updated Nov 11, 2025Nov 11, 2025
extending_digitaldiscovery_data
Public
Supplementary data for the publication "Extending quantum computing through subspace, embedding and classical molecular dynamics techniques"
Python
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GNU General Public License v2.0
•0•0•0•0•Updated Nov 10, 2025Nov 10, 2025
PEQAD
Public
Python
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MIT License
•1•0•0•0•Updated Nov 6, 2025Nov 6, 2025
HemePure-GPU
Public
GPU version of HemeLB code (HemePure)
C++
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BSD 3-Clause "New" or "Revised" License
•11•10•5•0•Updated Nov 3, 2025Nov 3, 2025
HemePure
Public
HemeLB version with improved memory, compilation and scaling
C++
•
BSD 3-Clause "New" or "Revised" License
•11•11•3•0•Updated Oct 29, 2025Oct 29, 2025
HemePure_tools
Public
C++
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BSD 3-Clause "New" or "Revised" License
•4•0•0•0•Updated Sep 22, 2025Sep 22, 2025
TIES_PM_RNAP_RIF
Public
Shell
•0•0•0•0•Updated Sep 3, 2025Sep 3, 2025
kinetic_NMI
Public
MIT License
•0•0•0•0•Updated Dec 30, 2024Dec 30, 2024
HemePure_SelfCoupled
Public
Self-coupled version of HemeLB
C++
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BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 18, 2024Apr 18, 2024
hemeXtract
Public
Reads and analyses HemeLB .xtr output files
C++
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BSD 3-Clause "New" or "Revised" License
•4•1•0•1•Updated Apr 18, 2024Apr 18, 2024
PINN-WM-LBM
Public
Jupyter Notebook
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MIT License
•2•8•0•0•Updated Feb 22, 2024Feb 22, 2024
TIES_MD
Public
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
simulation molecular-dynamics
Python
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GNU Lesser General Public License v3.0
•6•34•3•0•Updated Dec 10, 2023Dec 10, 2023
QuantumTools
Public
Random useful quantum computing for chemistry things.
Python
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GNU General Public License v3.0
•0•2•1•0•Updated Nov 21, 2023Nov 21, 2023
FabMD
Public
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
python3 high-performance-computing lammps namd gromacs multiscale-simulation
Python
•1•1•4•0•Updated Mar 20, 2023Mar 20, 2023
LongTimescaleStudy
Public
Data associated with the long timescale study.
Creative Commons Zero v1.0 Universal
•0•0•0•0•Updated Nov 7, 2022Nov 7, 2022
FabNEPTUNE
Public
FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
high-performance-computing uncertainty-quantification convection2d-and-convection3d steady-and-turbulence-models
C++
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GNU General Public License v3.0
•4•2•0•0•Updated Jun 24, 2022Jun 24, 2022
DRTNN
Public
Deep Residual Transformer Neural Network (DRTNN)
neural-network transformer residual-network surrogate-model
Python
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GNU General Public License v3.0
•1•0•0•0•Updated May 21, 2022May 21, 2022
FabSCEMa
Public
FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
high-performance-computing uncertainty-quantification heterogeneous-multiscale-method coupled-simulation-models
Python
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GNU General Public License v3.0
•1•1•0•0•Updated May 16, 2022May 16, 2022
SCEMa
Public
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
molecular-dynamics lammps dealii multiscale-simulation finite-element-methods
C++
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GNU General Public License v3.0
•7•19•4•0•Updated Mar 20, 2022Mar 20, 2022
LargeScaleTIES
Public
2•2•0•0•Updated Feb 9, 2022Feb 9, 2022
ML-PB-Covid-drug
Public
Other
•0•0•0•0•Updated Jul 22, 2021Jul 22, 2021
UQ_NAMD
Public
High-dimension parameters sensitivity analysis of binding affinity simulations with NAMD using EasyVVUQ and EasyPJ
Jupyter Notebook
•0•0•1•0•Updated Jun 20, 2021Jun 20, 2021
HemeLBData_FistulaInputs50um
Public
HemeLB input data for 50um resolution arteriovenous fistula study
0•0•0•0•Updated Jun 10, 2021Jun 10, 2021
bac-docker
Public
Apache License 2.0
•0•1•0•0•Updated Aug 21, 2020Aug 21, 2020
BAC2
Public
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Python
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Apache License 2.0
•1•4•19•0•Updated Mar 24, 2020Mar 24, 2020