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) | 6.188 | 9.187 | 10.300 | 71.90 | 84.50 | 82.97 | - | - | Download CIF |
| MACE | P-1 (2) | 6.659 | 8.095 | 10.199 | 77.53 | 84.41 | 85.98 | -312.622 eV | 4.22% | Download CIF |
| MACE-OFF | P-1 (2) | 6.066 | 9.280 | 10.137 | 69.45 | 84.11 | 84.70 | -60930.011 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 6.181 | 9.211 | 10.326 | 71.77 | 84.75 | 82.67 | -314.293 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.616 | 9.602 | 10.670 | 104.20 | 107.98 | 105.84 | -312.414 eV | 9.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.876 | 9.189 | 9.733 | 72.06 | 75.49 | 70.33 | -60930.091 kJ/mol | 4.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.205 | 9.180 | 10.352 | 72.06 | 84.69 | 83.16 | -314.278 eV | 0.19% | 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.