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) | 9.670 | 10.361 | 10.859 | 92.50 | 115.24 | 113.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.525 | 10.129 | 10.941 | 67.45 | 65.11 | 67.88 | -626.000 eV | 11.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.530 | 10.112 | 10.609 | 67.17 | 63.51 | 68.10 | -70489.249 kJ/mol | 12.33% | Download CIF |
| UMA Best | P-1 (2) | 9.671 | 10.364 | 10.863 | 92.51 | 115.23 | 113.12 | -623.346 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.558 | 10.121 | 10.818 | 67.46 | 66.48 | 68.29 | -626.005 eV | 11.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.512 | 10.113 | 10.545 | 67.39 | 63.95 | 68.34 | -70489.255 kJ/mol | 12.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.581 | 10.470 | 10.869 | 67.22 | 64.02 | 67.33 | -623.334 eV | 11.67% | 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.