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 | P21/c (14) | 7.856 | 15.589 | 14.995 | 90.00 | 114.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.959 | 15.400 | 14.643 | 90.00 | 114.39 | 90.00 | -1116.489 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.704 | 15.223 | 14.665 | 90.00 | 113.11 | 90.00 | -131068.592 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 7.857 | 15.593 | 15.000 | 90.00 | 114.19 | 90.00 | -1113.688 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.533 | 14.412 | 14.687 | 90.00 | 113.11 | 90.00 | -1112.251 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.824 | 14.422 | 15.200 | 90.00 | 114.50 | 90.00 | -131061.335 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.139 | 14.893 | 16.173 | 90.00 | 120.11 | 90.00 | -1106.437 eV | 3.20% | 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.