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) | 12.324 | 7.587 | 19.916 | 90.00 | 119.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.123 | 7.107 | 20.096 | 90.00 | 121.01 | 90.00 | -1071.920 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 11.846 | 7.487 | 19.587 | 90.00 | 119.61 | 90.00 | -118323.150 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 12.245 | 7.550 | 19.882 | 90.00 | 120.04 | 90.00 | -1068.081 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.244 | 7.160 | 20.423 | 90.00 | 122.65 | 90.00 | -1071.707 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.090 | 7.528 | 20.020 | 90.00 | 122.57 | 90.00 | -118322.942 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.255 | 7.598 | 20.214 | 90.00 | 122.54 | 90.00 | -1068.022 eV | 0.61% | 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.