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) | 9.942 | 12.950 | 19.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.956 | 12.268 | 18.090 | 90.00 | 90.00 | 90.00 | -1573.467 eV | 2.27% | Download CIF |
| MACE-OFF | P212121 (19) | 9.883 | 12.781 | 18.710 | 90.00 | 90.00 | 90.00 | -205592.951 kJ/mol | 1.17% | Download CIF |
| UMA Best | P212121 (19) | 9.974 | 12.880 | 19.294 | 90.00 | 90.00 | 90.00 | -1568.880 eV | 0.50% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.968 | 12.072 | 18.205 | 90.00 | 90.00 | 90.00 | -1573.438 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.839 | 12.302 | 18.894 | 90.00 | 90.00 | 90.00 | -205593.296 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.910 | 12.702 | 19.482 | 90.00 | 90.00 | 90.00 | -1569.001 eV | 0.57% | 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.