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) | 7.074 | 7.247 | 10.176 | 76.65 | 71.31 | 68.98 | - | - | Download CIF |
| MACE | P-1 (2) | 6.908 | 7.211 | 10.261 | 69.98 | 76.07 | 69.32 | -301.519 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 6.943 | 7.155 | 9.981 | 76.87 | 71.41 | 68.56 | -39929.480 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 7.238 | 7.314 | 10.292 | 76.50 | 71.01 | 68.67 | -300.122 eV | 0.80% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.912 | 7.201 | 9.986 | 71.03 | 77.21 | 70.42 | -301.535 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.833 | 7.205 | 9.485 | 79.76 | 75.87 | 71.32 | -39929.527 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.163 | 7.233 | 10.242 | 73.12 | 80.57 | 69.33 | -300.043 eV | 1.56% | 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.