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) | 6.533 | 7.174 | 24.778 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.577 | 7.038 | 24.146 | 90.00 | 90.00 | 90.00 | -832.911 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 6.465 | 7.122 | 24.604 | 90.00 | 90.00 | 90.00 | -101323.761 kJ/mol | 0.41% | Download CIF |
| UMA Best | P212121 (19) | 6.531 | 7.169 | 24.780 | 90.00 | 90.00 | 90.00 | -831.874 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.662 | 6.935 | 24.251 | 90.00 | 90.00 | 90.00 | -832.900 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.286 | 7.113 | 24.899 | 90.00 | 90.00 | 90.00 | -101323.691 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.465 | 7.104 | 24.991 | 90.00 | 90.00 | 90.00 | -831.835 eV | 0.48% | 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.