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) | 5.756 | 8.032 | 25.302 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.495 | 8.003 | 24.773 | 90.00 | 90.00 | 90.00 | -751.311 eV | 1.16% | Download CIF |
| MACE-OFF | P212121 (19) | 5.474 | 8.031 | 24.623 | 90.00 | 90.00 | 90.00 | -105128.720 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 5.759 | 8.031 | 25.328 | 90.00 | 90.00 | 90.00 | -748.771 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.442 | 8.096 | 25.629 | 90.00 | 90.00 | 90.00 | -750.993 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.397 | 7.995 | 26.012 | 90.00 | 90.00 | 90.00 | -105128.581 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.702 | 8.012 | 26.797 | 90.00 | 90.00 | 90.00 | -748.525 eV | 1.18% | 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.