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) | 10.264 | 21.549 | 8.006 | 90.00 | 108.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.881 | 21.453 | 7.752 | 90.00 | 110.65 | 90.00 | -1116.169 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 10.203 | 21.219 | 7.873 | 90.00 | 108.25 | 90.00 | -144628.530 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 10.266 | 21.552 | 8.006 | 90.00 | 108.59 | 90.00 | -1111.595 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.899 | 21.311 | 7.875 | 90.00 | 111.57 | 90.00 | -1116.156 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.132 | 20.848 | 8.070 | 90.00 | 110.23 | 90.00 | -144628.501 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.193 | 21.415 | 8.107 | 90.00 | 109.71 | 90.00 | -1111.249 eV | 0.53% | 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.