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) | 7.366 | 13.203 | 15.022 | 90.00 | 114.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.108 | 12.861 | 15.074 | 90.00 | 117.08 | 90.00 | -858.934 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 7.232 | 12.825 | 14.796 | 90.00 | 113.34 | 90.00 | -105463.341 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 7.370 | 13.059 | 15.024 | 90.00 | 114.74 | 90.00 | -855.993 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.129 | 12.816 | 15.034 | 90.00 | 117.57 | 90.00 | -858.988 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.145 | 13.001 | 14.774 | 90.00 | 116.03 | 90.00 | -105463.387 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.329 | 13.178 | 14.976 | 90.00 | 116.64 | 90.00 | -855.872 eV | 0.36% | 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.