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 (4) | 6.147 | 11.406 | 20.365 | 90.00 | 93.17 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.095 | 11.384 | 19.126 | 90.00 | 94.18 | 90.00 | -1021.799 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 6.129 | 10.993 | 20.174 | 90.00 | 92.87 | 90.00 | -129905.925 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 6.152 | 11.416 | 20.359 | 90.00 | 93.17 | 90.00 | -1017.522 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.077 | 11.277 | 19.138 | 90.00 | 90.96 | 90.00 | -1021.813 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.070 | 10.858 | 20.467 | 90.00 | 92.20 | 90.00 | -129905.884 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 6.137 | 11.414 | 20.303 | 90.00 | 91.68 | 90.00 | -1017.300 eV | 0.23% | 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.