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) | 7.750 | 12.301 | 9.873 | 90.00 | 116.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.813 | 12.161 | 10.021 | 90.00 | 114.04 | 90.00 | -599.002 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 8.289 | 11.706 | 9.975 | 90.00 | 118.35 | 90.00 | -94257.852 kJ/mol | 2.35% | Download CIF |
| UMA Best | P21/c (14) | 7.815 | 12.419 | 9.893 | 90.00 | 115.92 | 90.00 | -597.222 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.746 | 12.223 | 9.944 | 90.00 | 112.69 | 90.00 | -599.013 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.300 | 11.691 | 9.975 | 90.00 | 118.33 | 90.00 | -94257.854 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.778 | 12.542 | 9.833 | 90.00 | 115.85 | 90.00 | -597.225 eV | 0.47% | 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.