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) | 9.509 | 13.914 | 13.375 | 90.00 | 96.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.367 | 14.197 | 13.125 | 90.00 | 100.65 | 90.00 | -1185.292 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.448 | 13.316 | 13.297 | 90.00 | 95.89 | 90.00 | -138389.418 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 9.511 | 13.915 | 13.382 | 90.00 | 96.27 | 90.00 | -1180.918 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.361 | 14.206 | 13.123 | 90.00 | 100.67 | 90.00 | -1185.293 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.402 | 13.291 | 13.223 | 90.00 | 95.52 | 90.00 | -138389.539 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.393 | 13.729 | 13.374 | 90.00 | 94.73 | 90.00 | -1180.990 eV | 0.57% | 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.