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) | 11.267 | 7.926 | 21.282 | 90.00 | 95.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.815 | 7.820 | 21.205 | 90.00 | 95.38 | 90.00 | -1284.086 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 10.842 | 7.570 | 21.014 | 90.00 | 95.79 | 90.00 | -129238.603 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 11.104 | 7.862 | 21.284 | 90.00 | 95.53 | 90.00 | -1278.923 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.757 | 7.827 | 21.308 | 90.00 | 95.94 | 90.00 | -1284.053 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.723 | 7.739 | 21.078 | 90.00 | 95.32 | 90.00 | -129238.503 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.003 | 7.894 | 21.373 | 90.00 | 96.26 | 90.00 | -1278.875 eV | 0.58% | 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.