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) | 13.346 | 7.007 | 12.255 | 90.00 | 114.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.659 | 6.568 | 12.423 | 90.00 | 113.90 | 90.00 | -644.886 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 13.057 | 6.736 | 12.027 | 90.00 | 115.96 | 90.00 | -122810.256 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 13.507 | 7.117 | 12.406 | 90.00 | 114.85 | 90.00 | -637.507 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.639 | 6.480 | 12.489 | 90.00 | 113.06 | 90.00 | -644.887 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.053 | 6.743 | 12.014 | 90.00 | 116.02 | 90.00 | -122810.256 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.363 | 7.374 | 12.121 | 90.00 | 114.28 | 90.00 | -637.377 eV | 1.12% | 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.