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) | 16.057 | 6.372 | 18.118 | 90.00 | 105.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.790 | 6.343 | 17.319 | 90.00 | 104.07 | 90.00 | -1184.313 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 15.995 | 6.347 | 18.028 | 90.00 | 105.24 | 90.00 | -156976.331 kJ/mol | 0.22% | Download CIF |
| UMA Best | P21/c (14) | 16.065 | 6.374 | 18.123 | 90.00 | 105.16 | 90.00 | -1177.298 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.769 | 5.949 | 18.266 | 90.00 | 104.14 | 90.00 | -1184.291 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.077 | 6.323 | 17.751 | 90.00 | 105.67 | 90.00 | -156976.338 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.297 | 6.011 | 18.854 | 90.00 | 105.70 | 90.00 | -1177.027 eV | 1.92% | 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.