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) | 7.437 | 14.673 | 16.327 | 90.00 | 115.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.132 | 14.018 | 16.145 | 90.00 | 110.97 | 90.00 | -1076.400 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 7.251 | 14.269 | 15.890 | 90.00 | 115.68 | 90.00 | -114271.936 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 7.415 | 14.621 | 16.283 | 90.00 | 115.82 | 90.00 | -1071.547 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.131 | 14.037 | 16.138 | 90.00 | 110.87 | 90.00 | -1076.400 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.180 | 14.202 | 16.132 | 90.00 | 115.01 | 90.00 | -114271.748 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.370 | 14.470 | 16.187 | 90.00 | 115.35 | 90.00 | -1071.473 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.