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/c (15) | 14.740 | 7.292 | 7.574 | 90.00 | 111.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.624 | 7.690 | 7.385 | 90.00 | 112.28 | 90.00 | -539.964 eV | 1.52% | Download CIF |
| MACE-OFF | C2/c (15) | 14.160 | 7.467 | 7.623 | 90.00 | 111.67 | 90.00 | -91846.833 kJ/mol | 1.17% | Download CIF |
| UMA Best | C2/c (15) | 14.740 | 7.297 | 7.575 | 90.00 | 111.57 | 90.00 | -537.202 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.601 | 8.891 | 8.892 | 64.28 | 70.68 | 70.51 | -270.251 eV | 23.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.396 | 7.511 | 8.038 | 108.35 | 115.97 | 90.66 | -45923.371 kJ/mol | 11.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.317 | 7.515 | 8.193 | 108.49 | 115.92 | 90.62 | -268.598 eV | 12.43% | 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.