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Figure out how to represent SQS Slabs

Status: Open.

#13 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 11, 2026

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

Status: Open.

#12 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 7, 2026

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

Status: Open.

#11 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 6, 2026

Handle dissociative H2 adsorption without invoking NEB

enhancementNew feature or requestNew feature or request

Status: Open.

#9 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 5, 2026

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

enhancementNew feature or requestNew feature or request

Status: Open.

#8 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 5, 2026

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

enhancementNew feature or requestNew feature or request

Status: Open.

#6 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 4, 2026

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

enhancementNew feature or requestNew feature or request

Status: Open.

#5 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jul 4, 2026

Cohesive energy calculations

bugSomething isn't workingSomething isn't working

Status: Open.

#3 In Azeezakinyemi999/Molecular_Dynamics;

· Azeezakinyemi999 opened on Jun 24, 2026