Under construction. List of software used and discussed, along with members dealing with those software

• Quantum Chemistry
  • CASTEP – CM, MO, CO, OT
  • CP2K
  • CREST – GL, JQ
  • CRYSTAL – CM, GL, JQ
  • Dalton
  • DFTB+ – CM, GL, SL, JQ
  • Gaussian – OC
  • GPAW – CM
  • NWChem
  • OptaDOS – CM, MO
  • ORCA – CM, SL, JQ
  • Q-Chem
  • Quantum ESPRESSO – SL, CM, OT
  • RASPA3 – GL
  • VASP – CO
  • Wannier90 – CM, OT
  • xTB – GL, SL, JQ
• Particle Dynamics
  • GROMACS – OC
  • LAMMPS – EP
  • PaSSioN – EP, AW
• Others
  • Ambuild – CM
  • ChemShell
  • COMSOL – AW
  • DL_POLY – CM
  • MEEP – AW
  • MPB – AW
  • Poreblazer – CM
• Visualisation software
  • Avogadro
  • Avogadro2
  • Blender – AW
  • ChimeraX – EP
  • CrystalMaker
  • DrawSuite
  • Grace – EP
  • Gnuplot – AW
  • Mercury
  • OVITO – EP, AW
  • VESTA
  • VMD
• Machine Learning/Neural Network Potentials
  • DeepMD
  • Torch ANI, ANI-2x
  • MACE
• Python Packages
  • ASE – SL, CM, MO, CO, OT
  • GPflow
  • LazyPredict
  • Open Babel
  • PySCF
  • PyTorch
  • QML code
  • RDKit
  • Scikit-learn
  • SHAP
  • Tensorflow/Keras

People

• Charakrabarti Group
  • Oliver Chen (OC)
  • Euan Pattinson (EP)
  • Adam Walker (AW)
• CCC – Anya Gryn’ova
  • Clara Kirkvold (CK)
  • Gregor Lauter (GL)
  • Stiv Llenga (SL)
  • Catherine Mollart (CM)
  • Jean Quertinmont (JQ)
  • Ovidiu Tirnovan (OT)
• A. J. Morris Group
  • Mario Ongkiko (MO)
  • Chris Owen (CO)