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 | P212121 (19) | 4.986 | 8.363 | 19.227 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.795 | 8.245 | 19.087 | 90.00 | 90.00 | 90.00 | -544.720 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 4.973 | 8.330 | 19.142 | 90.00 | 90.00 | 90.00 | -72549.754 kJ/mol | 0.18% | Download CIF |
| UMA Best | P212121 (19) | 4.987 | 8.371 | 19.242 | 90.00 | 90.00 | 90.00 | -543.349 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.656 | 8.320 | 19.296 | 90.00 | 90.00 | 90.00 | -544.744 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.826 | 8.288 | 19.461 | 90.00 | 90.00 | 90.00 | -72549.724 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.952 | 8.304 | 19.610 | 90.00 | 90.00 | 90.00 | -543.102 eV | 0.56% | 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.