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) | 6.251 | 9.133 | 19.454 | 90.00 | 106.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.074 | 8.776 | 18.574 | 90.00 | 106.46 | 90.00 | -644.336 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 6.136 | 8.802 | 19.133 | 90.00 | 106.76 | 90.00 | -94085.263 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 6.302 | 9.177 | 19.591 | 90.00 | 106.67 | 90.00 | -643.485 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.079 | 8.383 | 18.636 | 90.00 | 106.32 | 90.00 | -644.439 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.079 | 8.553 | 19.642 | 90.00 | 105.72 | 90.00 | -94085.457 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.209 | 8.996 | 20.067 | 90.00 | 105.85 | 90.00 | -643.279 eV | 0.96% | 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.