UCL-CCS/Nbed UCL-CCS/Nbed

  • Stars
    star
    8
  • Rank 2,089,417 (Top 42 %)
  • Language
    Python
  • License
    Other
  • Created over 3 years ago
  • Updated 4 months ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
UCL-CCS/Nbed
github

UCL-CCS

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

More Repositories

1

EasyVVUQ

Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
Jupyter Notebook
85
star
2

symmer

An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Python
37
star
3

TIES_MD

Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Python
32
star
4

SCEMa

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
C++
15
star
5

FabSim

Superseded by FabSim3.
Python
14
star
6

HemePure

HemeLB version with improved memory, compilation and scaling
C++
8
star
7

HemePure-GPU

GPU version of HemeLB code (HemePure)
C++
5
star
8

TIES

Topology Superimposition based on joint graph traversal
Python
5
star
9

BAC2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Python
3
star
10

FabNEPTUNE

FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
C++
2
star
11

QuantumTools

Random useful quantum computing for chemistry things.
Python
2
star
12

hemeXtract

Reads and analyses HemeLB .xtr output files
C++
1
star
13

FabSCEMa

FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
Python
1
star
14

bac-docker

1
star
15

LargeScaleTIES

1
star
16

FabMD

FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
Python
1
star