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) | 13.914 | 11.705 | 13.696 | 90.00 | 119.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.735 | 11.672 | 13.690 | 90.00 | 119.54 | 90.00 | -1292.172 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 13.595 | 11.372 | 13.024 | 90.00 | 117.51 | 90.00 | -131533.841 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 13.874 | 11.678 | 13.660 | 90.00 | 119.14 | 90.00 | -1287.509 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.476 | 11.678 | 13.924 | 90.00 | 119.65 | 90.00 | -1292.210 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.686 | 11.290 | 13.013 | 90.00 | 117.40 | 90.00 | -131533.839 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.805 | 11.404 | 13.642 | 90.00 | 118.46 | 90.00 | -1287.527 eV | 0.70% | 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.