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) | 8.860 | 14.388 | 12.505 | 90.00 | 119.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.963 | 13.517 | 13.208 | 90.00 | 123.52 | 90.00 | -894.530 eV | 2.52% | Download CIF |
| MACE-OFF | P21/c (14) | 8.783 | 14.020 | 12.792 | 90.00 | 120.33 | 90.00 | -139821.109 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 8.889 | 14.422 | 12.654 | 90.00 | 119.19 | 90.00 | -886.913 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.974 | 13.531 | 13.160 | 90.00 | 123.34 | 90.00 | -894.510 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.932 | 13.732 | 13.163 | 90.00 | 121.67 | 90.00 | -139820.935 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.086 | 13.951 | 13.031 | 90.00 | 120.74 | 90.00 | -886.737 eV | 1.76% | 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.