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) | 11.559 | 15.325 | 12.011 | 90.00 | 90.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.590 | 15.715 | 11.394 | 90.00 | 93.33 | 90.00 | -1387.574 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 11.690 | 15.694 | 10.888 | 90.00 | 93.67 | 90.00 | -163915.222 kJ/mol | 2.41% | Download CIF |
| UMA Best | P21/c (14) | 11.745 | 14.964 | 12.091 | 90.00 | 93.48 | 90.00 | -1383.164 eV | 1.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.085 | 16.721 | 11.175 | 90.00 | 90.40 | 90.00 | -1388.377 eV | 3.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.978 | 16.390 | 11.188 | 90.00 | 90.76 | 90.00 | -163915.151 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.106 | 16.697 | 11.519 | 90.00 | 90.47 | 90.00 | -1383.835 eV | 2.87% | 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.