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) | 5.132 | 13.196 | 15.426 | 96.51 | 91.90 | 100.00 | - | - | Download CIF |
| MACE | P-1 (2) | 5.217 | 13.051 | 15.600 | 97.07 | 91.25 | 99.31 | -720.720 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 5.069 | 13.042 | 14.908 | 95.85 | 93.19 | 99.28 | -81151.314 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 5.145 | 13.214 | 15.466 | 96.58 | 91.88 | 99.99 | -718.891 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.385 | 12.850 | 15.354 | 94.57 | 90.33 | 97.19 | -720.759 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.121 | 12.891 | 14.823 | 94.49 | 93.49 | 98.43 | -81151.319 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.238 | 13.013 | 15.422 | 95.06 | 92.27 | 99.35 | -718.861 eV | 0.81% | 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.