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) | 7.653 | 8.608 | 11.369 | 94.43 | 97.95 | 97.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.663 | 8.529 | 10.943 | 94.30 | 96.56 | 96.94 | -485.137 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 7.439 | 8.475 | 11.047 | 94.56 | 96.91 | 99.22 | -57143.521 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 7.581 | 8.590 | 11.313 | 94.20 | 98.17 | 97.22 | -483.374 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.884 | 8.392 | 10.828 | 93.12 | 93.29 | 98.72 | -485.172 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.576 | 8.400 | 11.023 | 94.41 | 95.53 | 100.80 | -57143.511 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.673 | 8.532 | 11.273 | 94.56 | 96.39 | 99.61 | -483.321 eV | 0.73% | 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.