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) | 8.289 | 11.999 | 12.416 | 76.95 | 70.50 | 69.80 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.121 | 12.178 | 12.456 | 77.94 | 71.84 | 70.93 | -621.734 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.171 | 12.233 | 12.246 | 77.29 | 72.15 | 71.51 | -137188.149 kJ/mol | 1.13% | Download CIF |
| UMA | C2/c (15) | 22.886 | 8.398 | 15.461 | 90.00 | 130.29 | 90.00 | -1170.981 eV | 47.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.950 | 12.089 | 12.682 | 90.14 | 107.58 | 109.15 | -621.737 eV | 9.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.203 | 10.573 | 13.538 | 78.94 | 75.39 | 71.78 | -137188.424 kJ/mol | 4.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.242 | 12.229 | 12.545 | 80.08 | 71.08 | 71.75 | -622.464 eV | 1.11% | 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.