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) | 8.049 | 11.960 | 12.240 | 112.05 | 104.52 | 96.62 | - | - | Download CIF |
| MACE | P-1 (2) | 8.031 | 11.482 | 11.853 | 111.45 | 105.56 | 95.53 | -668.452 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.841 | 11.662 | 11.726 | 112.21 | 103.35 | 96.49 | -76932.994 kJ/mol | 1.68% | Download CIF |
| UMA Best | P-1 (2) | 7.999 | 11.875 | 12.163 | 112.00 | 104.48 | 96.37 | -665.511 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.977 | 11.594 | 11.846 | 111.70 | 106.55 | 94.29 | -668.303 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.823 | 11.664 | 11.789 | 112.23 | 103.57 | 96.24 | -76932.981 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.964 | 11.890 | 12.140 | 112.18 | 104.03 | 96.22 | -665.469 eV | 0.50% | 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.