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) | 19.042 | 12.459 | 11.287 | 90.00 | 105.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.263 | 12.029 | 11.053 | 90.00 | 106.17 | 90.00 | -1607.723 eV | 1.66% | Download CIF |
| MACE-OFF | C2/c (15) | 17.021 | 12.019 | 10.358 | 90.00 | 103.10 | 90.00 | -229949.491 kJ/mol | 3.95% | Download CIF |
| UMA Best | C2/c (15) | 19.029 | 12.479 | 11.283 | 90.00 | 105.45 | 90.00 | -1602.428 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.074 | 11.986 | 11.121 | 90.00 | 106.32 | 90.00 | -1607.759 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.253 | 12.565 | 11.028 | 90.00 | 106.57 | 90.00 | -231115.006 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.156 | 12.399 | 11.268 | 90.00 | 104.46 | 90.00 | -1602.164 eV | 0.31% | 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.