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) | 9.060 | 9.150 | 12.330 | 90.00 | 109.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.076 | 9.108 | 11.227 | 90.00 | 105.25 | 90.00 | -578.260 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 9.012 | 9.262 | 12.320 | 90.00 | 110.30 | 90.00 | -106488.580 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 9.064 | 9.152 | 12.330 | 90.00 | 109.93 | 90.00 | -574.994 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.015 | 9.094 | 12.033 | 90.00 | 110.18 | 90.00 | -577.706 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.997 | 9.369 | 12.412 | 90.00 | 111.87 | 90.00 | -106488.504 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.117 | 9.078 | 12.405 | 90.00 | 110.78 | 90.00 | -574.977 eV | 0.42% | 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.