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) | 10.501 | 11.450 | 12.085 | 107.43 | 106.80 | 103.62 | - | - | Download CIF |
| MACE | P-1 (2) | 10.461 | 11.095 | 11.814 | 107.05 | 104.54 | 106.01 | -777.170 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 10.340 | 11.021 | 11.900 | 108.14 | 107.09 | 103.16 | -89176.568 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 10.391 | 11.317 | 12.030 | 107.63 | 106.48 | 104.03 | -773.865 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.278 | 10.572 | 11.879 | 100.37 | 107.65 | 104.85 | -777.301 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.438 | 10.710 | 12.196 | 105.49 | 112.72 | 102.05 | -89176.407 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.454 | 10.889 | 12.373 | 103.62 | 112.59 | 102.58 | -773.632 eV | 2.27% | 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.