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) | 15.392 | 8.605 | 10.968 | 90.00 | 106.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.787 | 8.331 | 10.928 | 90.00 | 106.27 | 90.00 | -929.442 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 15.186 | 8.442 | 10.832 | 90.00 | 105.85 | 90.00 | -127745.514 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 15.478 | 8.632 | 11.015 | 90.00 | 106.59 | 90.00 | -925.865 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.770 | 8.324 | 11.017 | 90.00 | 106.29 | 90.00 | -929.418 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.813 | 8.372 | 11.044 | 90.00 | 104.07 | 90.00 | -127745.525 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.170 | 8.511 | 11.305 | 90.00 | 104.39 | 90.00 | -925.778 eV | 1.14% | 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.