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) | 6.940 | 6.637 | 13.232 | 90.00 | 121.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.061 | 6.638 | 13.232 | 90.00 | 120.90 | 90.00 | -357.802 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.684 | 6.127 | 13.573 | 90.00 | 117.59 | 90.00 | -65176.657 kJ/mol | 2.64% | Download CIF |
| UMA Best | P21/c (14) | 6.954 | 6.650 | 13.255 | 90.00 | 121.00 | 90.00 | -357.535 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.960 | 6.580 | 13.241 | 90.00 | 121.61 | 90.00 | -357.883 eV | 0.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.972 | 6.138 | 13.195 | 90.00 | 119.74 | 90.00 | -65176.093 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.984 | 6.736 | 13.423 | 90.00 | 121.22 | 90.00 | -357.122 eV | 0.61% | 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.