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) | 11.528 | 8.159 | 8.593 | 90.00 | 98.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.070 | 7.790 | 8.457 | 90.00 | 99.95 | 90.00 | -524.010 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 11.086 | 7.901 | 8.261 | 90.00 | 99.71 | 90.00 | -57602.943 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 11.530 | 8.161 | 8.599 | 90.00 | 98.58 | 90.00 | -520.248 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.259 | 8.044 | 8.076 | 90.00 | 99.90 | 90.00 | -523.788 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.235 | 8.049 | 8.073 | 90.00 | 100.71 | 90.00 | -57602.831 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.249 | 8.102 | 8.492 | 90.00 | 100.23 | 90.00 | -520.258 eV | 0.87% | 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.