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) | 8.160 | 10.102 | 11.521 | 88.22 | 69.48 | 72.08 | - | - | Download CIF |
| MACE | P-1 (2) | 8.044 | 9.970 | 11.084 | 77.32 | 69.05 | 68.16 | -579.231 eV | 2.50% | Download CIF |
| MACE-OFF | P-1 (2) | 8.026 | 9.959 | 11.332 | 87.20 | 69.71 | 70.44 | -65604.412 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.164 | 10.110 | 11.528 | 88.21 | 69.47 | 72.07 | -576.113 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.997 | 10.006 | 11.137 | 77.53 | 69.29 | 69.02 | -579.175 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.931 | 9.994 | 11.333 | 80.01 | 69.70 | 71.91 | -65604.359 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.023 | 10.213 | 11.498 | 79.21 | 70.24 | 73.44 | -576.039 eV | 1.53% | 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.