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) | 11.856 | 14.116 | 8.626 | 90.00 | 95.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.707 | 13.422 | 8.426 | 90.00 | 93.28 | 90.00 | -905.139 eV | 2.58% | Download CIF |
| MACE-OFF | P21/c (14) | 11.673 | 14.083 | 8.491 | 90.00 | 97.41 | 90.00 | -123569.413 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.862 | 14.132 | 8.629 | 90.00 | 95.22 | 90.00 | -902.952 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.674 | 13.365 | 8.450 | 90.00 | 93.81 | 90.00 | -905.125 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.189 | 13.625 | 8.276 | 90.00 | 98.30 | 90.00 | -123569.420 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.449 | 13.640 | 8.445 | 90.00 | 96.14 | 90.00 | -902.780 eV | 1.83% | 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.