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) | 11.446 | 10.539 | 15.718 | 90.00 | 123.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.169 | 10.331 | 15.343 | 90.00 | 123.08 | 90.00 | -1019.267 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.996 | 10.399 | 15.689 | 90.00 | 124.54 | 90.00 | -109963.266 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 11.449 | 10.540 | 15.730 | 90.00 | 123.57 | 90.00 | -1014.431 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.247 | 10.212 | 16.389 | 90.00 | 115.36 | 90.00 | -1018.625 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.073 | 9.754 | 16.873 | 90.00 | 116.92 | 90.00 | -109963.074 kJ/mol | 5.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.279 | 9.909 | 16.961 | 90.00 | 115.84 | 90.00 | -1014.150 eV | 4.72% | 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.