HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2 (5) | 22.348 | 8.952 | 14.836 | 90.00 | 116.13 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.488 | 8.931 | 14.714 | 90.00 | 115.78 | 90.00 | -1806.184 eV | 0.85% | Download CIF |
| MACE-OFF | C2 (5) | 21.918 | 8.766 | 14.399 | 90.00 | 116.02 | 90.00 | -191276.747 kJ/mol | 1.17% | Download CIF |
| UMA Best | C2 (5) | 22.312 | 8.938 | 14.811 | 90.00 | 116.12 | 90.00 | -1799.686 eV | 0.08% | Download CIF |
| GAFF+MACE | C2 (5) | 21.470 | 8.949 | 14.709 | 90.00 | 115.75 | 90.00 | -1806.191 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.080 | 8.743 | 14.375 | 90.00 | 116.26 | 90.00 | -191276.742 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | C2 (5) | 22.296 | 8.817 | 14.597 | 90.00 | 116.20 | 90.00 | -1799.636 eV | 0.57% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.