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) | 9.434 | 9.769 | 9.884 | 90.00 | 116.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.122 | 8.944 | 9.908 | 90.00 | 116.99 | 90.00 | -557.884 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 9.411 | 9.349 | 9.772 | 90.00 | 115.10 | 90.00 | -80590.720 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.398 | 9.790 | 9.914 | 90.00 | 116.24 | 90.00 | -555.402 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.119 | 8.947 | 9.911 | 90.00 | 117.04 | 90.00 | -557.883 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.382 | 9.200 | 9.951 | 90.00 | 115.36 | 90.00 | -80590.711 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.349 | 9.664 | 10.096 | 90.00 | 116.30 | 90.00 | -555.397 eV | 0.70% | 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.