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) | 5.873 | 9.693 | 10.675 | 90.00 | 108.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.867 | 9.555 | 10.644 | 90.00 | 111.42 | 90.00 | -394.124 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 5.811 | 9.359 | 10.538 | 90.00 | 108.27 | 90.00 | -67462.207 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 5.916 | 9.754 | 10.576 | 90.00 | 108.03 | 90.00 | -393.360 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.809 | 9.680 | 10.675 | 90.00 | 112.52 | 90.00 | -394.128 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.840 | 9.276 | 10.543 | 90.00 | 108.02 | 90.00 | -67462.210 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.767 | 10.014 | 10.508 | 90.00 | 106.94 | 90.00 | -393.347 eV | 1.23% | 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.