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) | 12.167 | 6.986 | 12.730 | 90.00 | 107.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.097 | 7.140 | 12.680 | 90.00 | 108.18 | 90.00 | -729.455 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 12.021 | 6.998 | 12.599 | 90.00 | 106.95 | 90.00 | -90564.444 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 12.175 | 6.998 | 12.742 | 90.00 | 107.19 | 90.00 | -727.104 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.139 | 7.246 | 12.404 | 90.00 | 109.07 | 90.00 | -729.427 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.233 | 7.141 | 12.340 | 90.00 | 109.18 | 90.00 | -90564.363 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.318 | 7.440 | 12.585 | 90.00 | 109.38 | 90.00 | -726.951 eV | 1.68% | 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.