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 | P212121 (19) | 6.376 | 18.155 | 19.422 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.385 | 17.212 | 19.109 | 90.00 | 90.00 | 90.00 | -1499.609 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 6.170 | 17.778 | 19.074 | 90.00 | 90.00 | 90.00 | -134175.178 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 6.377 | 18.157 | 19.428 | 90.00 | 90.00 | 90.00 | -1494.680 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.360 | 17.420 | 19.068 | 90.00 | 90.00 | 90.00 | -1499.489 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.205 | 17.930 | 18.951 | 90.00 | 90.00 | 90.00 | -134175.097 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.310 | 18.133 | 19.024 | 90.00 | 90.00 | 90.00 | -1494.625 eV | 0.53% | 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.