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 | P1 (1) | 9.078 | 9.224 | 14.140 | 101.93 | 98.45 | 91.27 | - | - | Download CIF |
| MACE | P1 (1) | 9.077 | 9.208 | 14.004 | 102.04 | 98.33 | 91.66 | -749.355 eV | 0.25% | Download CIF |
| MACE-OFF | P1 (1) | 8.953 | 9.085 | 13.798 | 102.06 | 98.06 | 91.86 | -86457.148 kJ/mol | 0.99% | Download CIF |
| UMA Best | P1 (1) | 9.083 | 9.229 | 14.150 | 101.95 | 98.43 | 91.25 | -747.275 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 9.055 | 9.243 | 13.849 | 102.90 | 96.79 | 92.45 | -749.327 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 8.910 | 9.106 | 13.890 | 102.67 | 96.30 | 93.20 | -86457.094 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P1 (1) | 9.022 | 9.242 | 14.267 | 102.14 | 96.89 | 92.67 | -747.125 eV | 0.58% | 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.