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 | 10.002 | 11.373 | 74.62 | 83.40 | 85.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.097 | 9.913 | 11.260 | 74.30 | 83.96 | 86.04 | -604.589 eV | 0.53% | Download CIF |
| MACE-OFF | P-1 (2) | 7.997 | 9.733 | 11.096 | 74.08 | 83.46 | 85.23 | -64499.462 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 8.146 | 9.980 | 11.356 | 74.62 | 83.41 | 85.93 | -601.248 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.165 | 9.841 | 11.074 | 73.28 | 86.53 | 86.75 | -604.596 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.198 | 9.777 | 11.063 | 71.16 | 88.10 | 86.31 | -64499.401 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.277 | 9.884 | 11.185 | 71.75 | 88.30 | 86.44 | -601.187 eV | 1.48% | 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.