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) | 15.899 | 12.513 | 12.159 | 90.00 | 110.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.377 | 11.980 | 12.130 | 90.00 | 109.25 | 90.00 | -1493.001 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 15.443 | 12.352 | 11.777 | 90.00 | 110.39 | 90.00 | -170195.015 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 15.902 | 12.518 | 12.161 | 90.00 | 110.11 | 90.00 | -1483.944 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.326 | 11.776 | 12.336 | 90.00 | 110.20 | 90.00 | -1493.033 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.560 | 12.415 | 11.794 | 90.00 | 110.59 | 90.00 | -170194.726 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.813 | 12.499 | 12.161 | 90.00 | 110.74 | 90.00 | -1483.696 eV | 0.17% | 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.