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) | 10.991 | 5.496 | 15.168 | 90.00 | 133.63 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.197 | 5.587 | 15.473 | 90.00 | 133.33 | 90.00 | -494.115 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 11.135 | 4.976 | 15.736 | 90.00 | 134.23 | 90.00 | -83117.770 kJ/mol | 2.48% | Download CIF |
| UMA | P21/c (14) | 11.063 | 5.658 | 15.549 | 90.00 | 133.30 | 90.00 | -492.568 eV | 1.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.428 | 5.310 | 16.239 | 90.00 | 134.28 | 90.00 | -494.096 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.174 | 4.939 | 15.895 | 90.00 | 134.43 | 90.00 | -83117.770 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.172 | 5.410 | 16.070 | 90.00 | 133.44 | 90.00 | -492.529 eV | 1.55% | 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.