Issues

• Figure out how to represent SQS Slabs

  Azeezakinyemi999/Molecular_Dynamics#13 · Filter by author Azeezakinyemi999 opened on Jul 11, 2026

• Make lammps script automatically add Masses of atoms/elements in an Alloy after reading it

  Azeezakinyemi999/Molecular_Dynamics#12 · Filter by author Azeezakinyemi999 opened on Jul 7, 2026

• Bug: Bare-bulk minimization and NPT equilibration redundantly recomputed per H-concentration instead of once per structure

  Azeezakinyemi999/Molecular_Dynamics#11 · Filter by author Azeezakinyemi999 opened on Jul 6, 2026
  1

• Handle dissociative H2 adsorption without invoking NEB

  enhancement
  Azeezakinyemi999/Molecular_Dynamics#9 · Filter by author Azeezakinyemi999 opened on Jul 5, 2026
  

• Create a function in config.py that automatically map element that my MACE model are trained on

  enhancement
  Azeezakinyemi999/Molecular_Dynamics#8 · Filter by author Azeezakinyemi999 opened on Jul 5, 2026
  

• Surface NEB + permeation (Parts 1–2) not validated for BCC metals (Fe)

  enhancement
  Azeezakinyemi999/Molecular_Dynamics#6 · Filter by author Azeezakinyemi999 opened on Jul 4, 2026

• Oxide surface NEB: NiO builds the polar (111) termination — needs per-structure Miller indices

  enhancement
  Azeezakinyemi999/Molecular_Dynamics#5 · Filter by author Azeezakinyemi999 opened on Jul 4, 2026

• Cohesive energy calculations

  bug
  Azeezakinyemi999/Molecular_Dynamics#3 · Filter by author Azeezakinyemi999 opened on Jun 24, 2026
  1