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 | P-1 (2) | 6.957 | 8.738 | 12.302 | 72.03 | 84.79 | 76.98 | - | - | Download CIF |
| MACE | P-1 (2) | 6.902 | 8.723 | 11.865 | 69.31 | 83.84 | 78.73 | -443.107 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 6.774 | 8.731 | 11.871 | 71.41 | 87.47 | 78.00 | -57038.275 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 6.959 | 8.744 | 12.309 | 72.03 | 84.80 | 77.00 | -441.442 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.862 | 8.553 | 12.019 | 70.86 | 75.50 | 72.98 | -443.213 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.794 | 8.501 | 12.189 | 72.43 | 78.19 | 73.74 | -57038.243 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.780 | 8.718 | 12.511 | 71.06 | 78.97 | 73.60 | -441.319 eV | 1.68% | 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.