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Merged
VsevolodX merged 12 commits into from
Jul 23, 2026
Merged

Feature/sof-7954 Feat: Interfacial Energy WF #344

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0c9bf4d
update: use made
VsevolodX Jul 12, 2026
2f5d67d
update: intro nb
VsevolodX Jul 13, 2026
31a2f8b
update: use helper
VsevolodX Jul 13, 2026
f96b738
Merge branch 'main' into feature/SOF-7954
VsevolodX Jul 14, 2026
7f6e6fd
update: NBs celanup
VsevolodX Jul 15, 2026
7e460b5
chore: remove useless
VsevolodX Jul 16, 2026
2504dc7
update: reuse helper
VsevolodX Jul 21, 2026
7b1a68e
update: test
VsevolodX Jul 21, 2026
45af412
update: simplify and reuse
VsevolodX Jul 23, 2026
5d099c5
update: adjust tests
VsevolodX Jul 23, 2026
7fe685d
update: use new helpers
VsevolodX Jul 23, 2026
e70b224
Merge branch 'main' into feature/SOF-7954
VsevolodX Jul 23, 2026
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1 change: 1 addition & 0 deletions README.md
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Expand Up @@ -77,6 +77,7 @@ Workflow notebooks that run simulations.
| [Band Structure (HSE)](other/materials_designer/workflows/band_structure_hse.ipynb) | Band structure with the HSE hybrid functional. |
| [Convergence](other/materials_designer/workflows/convergence.ipynb) | General convergence study. |
| [Surface Energy](other/materials_designer/workflows/surface_energy.ipynb) | Calculate surface formation energy. |
| [Interfacial Energy](other/materials_designer/workflows/interfacial_energy.ipynb) | Calculate interfacial energy γ at a heterostructure. |
| [Valence Band Offset](other/materials_designer/workflows/valence_band_offset.ipynb) | Determine the valence band offset at an interface. |

### `notebooks_utils` — Python Utility Package
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4 changes: 2 additions & 2 deletions other/materials_designer/workflows/Introduction.ipynb
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Expand Up @@ -62,8 +62,8 @@
"### 6.2. Surface Energy\n",
"#### [6.2.1. Surface energy calculation.](surface_energy.ipynb)\n",
"\n",
"### 6.3. Interface Energy\n",
"#### 6.3.1. Interface energy calculation. *(to be added)*\n",
"### 6.3. Interfacial Energy\n",
"#### [6.3.1. Interfacial energy calculation.](interfacial_energy.ipynb)\n",
"\n",
"### 6.4. Zero-Point Energy\n",
"#### [6.4.1. Zero-point energy calculation.](zero_point_energy.ipynb)\n",
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