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) | 5.291 | 11.865 | 13.972 | 102.35 | 97.32 | 92.71 | - | - | Download CIF |
| MACE | P-1 (2) | 5.355 | 11.328 | 13.813 | 98.80 | 98.58 | 91.93 | -610.841 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 5.174 | 11.787 | 13.535 | 102.18 | 96.86 | 91.96 | -67378.223 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 5.294 | 11.878 | 13.976 | 102.31 | 97.30 | 92.69 | -608.138 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.352 | 11.971 | 13.737 | 102.30 | 98.76 | 97.88 | -610.628 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.955 | 11.752 | 14.701 | 102.47 | 95.75 | 95.23 | -67377.363 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P1 (1) | 5.164 | 11.983 | 14.613 | 102.27 | 95.98 | 97.54 | -607.883 eV | 1.91% | 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.