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 | P21/c (14) | 10.198 | 18.087 | 10.232 | 90.00 | 119.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.053 | 16.572 | 10.223 | 90.00 | 119.49 | 90.00 | -1086.077 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.932 | 17.814 | 10.122 | 90.00 | 119.76 | 90.00 | -133729.227 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 10.206 | 18.098 | 10.241 | 90.00 | 119.77 | 90.00 | -1083.155 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.975 | 17.741 | 10.215 | 90.00 | 120.64 | 90.00 | -1084.840 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.879 | 18.028 | 10.065 | 90.00 | 119.93 | 90.00 | -133729.053 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.086 | 18.258 | 10.285 | 90.00 | 120.14 | 90.00 | -1083.018 eV | 0.46% | 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.