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 | P-1 (2) | 7.563 | 11.468 | 11.787 | 107.16 | 100.72 | 100.90 | - | - | Download CIF |
| MACE | P-1 (2) | 7.382 | 11.144 | 11.491 | 106.52 | 100.01 | 101.33 | -619.405 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.295 | 11.149 | 11.561 | 106.62 | 102.10 | 102.75 | -74725.593 kJ/mol | 1.72% | Download CIF |
| UMA Best | P-1 (2) | 7.474 | 11.340 | 11.663 | 107.05 | 101.08 | 101.23 | -616.366 eV | 0.63% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.288 | 11.229 | 11.498 | 106.43 | 100.33 | 100.37 | -619.364 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.307 | 11.176 | 11.433 | 105.86 | 101.66 | 101.20 | -74725.503 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.510 | 11.407 | 11.557 | 106.11 | 102.85 | 98.61 | -616.193 eV | 1.04% | 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.