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) | 10.776 | 11.519 | 12.110 | 86.12 | 77.93 | 86.37 | - | - | Download CIF |
| MACE | P-1 (2) | 10.191 | 11.155 | 11.855 | 85.56 | 81.57 | 86.66 | -957.267 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 10.585 | 11.102 | 11.631 | 84.15 | 79.81 | 85.29 | -114347.852 kJ/mol | 2.01% | Download CIF |
| UMA Best | P-1 (2) | 10.740 | 11.332 | 11.919 | 85.54 | 79.32 | 86.46 | -953.167 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.577 | 11.188 | 11.588 | 95.60 | 99.16 | 90.70 | -957.031 eV | 4.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.609 | 11.148 | 11.573 | 95.78 | 99.76 | 90.13 | -114347.792 kJ/mol | 4.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.765 | 11.314 | 11.844 | 94.19 | 100.53 | 91.29 | -953.078 eV | 3.98% | 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.