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) | 39.309 | 8.953 | 10.644 | 90.00 | 93.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 39.396 | 8.748 | 10.091 | 90.00 | 94.86 | 90.00 | -2512.720 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 39.028 | 8.829 | 10.450 | 90.00 | 93.63 | 90.00 | -315264.335 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 39.495 | 9.029 | 10.730 | 90.00 | 93.14 | 90.00 | -2495.538 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 38.412 | 8.733 | 10.376 | 90.00 | 96.57 | 90.00 | -2512.521 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 38.216 | 8.860 | 10.565 | 90.00 | 95.44 | 90.00 | -315264.203 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 38.444 | 9.103 | 10.926 | 90.00 | 95.05 | 90.00 | -2495.368 eV | 1.28% | 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.