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) | 16.850 | 14.868 | 15.190 | 90.00 | 100.12 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 16.843 | 14.857 | 15.197 | 90.00 | 100.08 | 90.00 | -2482.716 eV | 0.03% | Download CIF |
| MACE-OFF | C2/c (15) | 16.807 | 14.536 | 14.794 | 90.00 | 101.00 | 90.00 | -278130.281 kJ/mol | 0.93% | Download CIF |
| UMA | C2/c (15) | 16.843 | 14.853 | 15.178 | 90.00 | 100.13 | 90.00 | -2477.134 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.491 | 14.161 | 14.849 | 90.00 | 95.72 | 90.00 | -2482.462 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.414 | 14.201 | 14.226 | 90.00 | 96.09 | 90.00 | -278130.249 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.004 | 14.422 | 14.921 | 90.00 | 97.26 | 90.00 | -2476.709 eV | 1.21% | 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.