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) | 4.756 | 11.338 | 15.759 | 70.42 | 87.23 | 85.24 | - | - | Download CIF |
| MACE | P-1 (2) | 4.747 | 10.939 | 15.406 | 70.49 | 86.95 | 84.29 | -538.354 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 4.650 | 11.035 | 15.240 | 110.08 | 90.72 | 94.11 | -66346.887 kJ/mol | 6.19% | Download CIF |
| UMA Best | P-1 (2) | 4.747 | 11.249 | 15.777 | 70.21 | 87.95 | 85.65 | -536.915 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.199 | 10.923 | 14.154 | 69.12 | 85.75 | 83.18 | -538.437 eV | 4.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.556 | 11.034 | 15.377 | 110.07 | 91.09 | 93.05 | -66346.874 kJ/mol | 6.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.747 | 11.238 | 15.808 | 70.19 | 87.76 | 85.84 | -536.913 eV | 0.36% | 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.