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) | 11.457 | 12.086 | 15.231 | 90.00 | 130.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.242 | 11.948 | 14.081 | 90.00 | 126.26 | 90.00 | -1084.769 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 11.052 | 12.074 | 14.903 | 90.00 | 129.23 | 90.00 | -136715.188 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.462 | 12.092 | 15.237 | 90.00 | 130.80 | 90.00 | -1080.221 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.242 | 11.905 | 14.086 | 90.00 | 126.07 | 90.00 | -1084.767 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.102 | 12.127 | 14.832 | 90.00 | 129.00 | 90.00 | -136715.172 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.450 | 12.151 | 15.146 | 90.00 | 130.21 | 90.00 | -1080.134 eV | 0.25% | 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.