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) | 8.884 | 14.108 | 20.585 | 82.12 | 84.38 | 88.91 | - | - | Download CIF |
| MACE | P-1 (2) | 8.449 | 14.044 | 20.550 | 83.01 | 86.64 | 89.01 | -1638.304 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.668 | 13.968 | 20.351 | 81.85 | 84.98 | 89.26 | -192969.366 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 8.885 | 14.113 | 20.590 | 82.11 | 84.38 | 88.91 | -1633.052 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.455 | 11.845 | 13.077 | 112.84 | 91.57 | 90.17 | -819.167 eV | 13.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.442 | 11.867 | 13.242 | 64.77 | 89.15 | 87.81 | -192969.117 kJ/mol | 11.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.585 | 12.131 | 13.421 | 64.69 | 90.00 | 88.43 | -816.319 eV | 10.87% | 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.