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) | 12.282 | 12.276 | 9.276 | 90.00 | 106.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.036 | 12.286 | 9.122 | 90.00 | 106.68 | 90.00 | -874.788 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 12.177 | 12.092 | 9.020 | 90.00 | 110.50 | 90.00 | -115832.636 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 12.293 | 12.283 | 9.280 | 90.00 | 106.68 | 90.00 | -873.781 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.083 | 12.323 | 9.018 | 90.00 | 106.96 | 90.00 | -874.768 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.211 | 12.097 | 8.999 | 90.00 | 110.55 | 90.00 | -115832.634 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.471 | 12.326 | 9.052 | 90.00 | 106.18 | 90.00 | -873.690 eV | 0.77% | 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.