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) | 3.727 | 14.204 | 19.776 | 90.00 | 93.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.847 | 14.361 | 19.175 | 90.00 | 94.23 | 90.00 | -749.330 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 3.720 | 14.052 | 19.485 | 90.00 | 94.85 | 90.00 | -88819.492 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 3.755 | 14.247 | 19.780 | 90.00 | 93.97 | 90.00 | -748.568 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.949 | 14.111 | 19.088 | 90.00 | 93.94 | 90.00 | -749.320 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.940 | 13.487 | 19.709 | 90.00 | 93.40 | 90.00 | -88819.331 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.918 | 13.827 | 19.754 | 90.00 | 94.39 | 90.00 | -748.420 eV | 1.36% | 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.