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) | 6.119 | 7.168 | 33.856 | 90.00 | 99.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.088 | 7.156 | 33.365 | 90.00 | 100.01 | 90.00 | -1017.230 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 6.013 | 6.731 | 33.302 | 90.00 | 98.71 | 90.00 | -105945.042 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 6.110 | 7.162 | 33.790 | 90.00 | 99.09 | 90.00 | -1011.437 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.264 | 7.033 | 33.077 | 90.00 | 100.31 | 90.00 | -1017.201 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.114 | 6.643 | 33.271 | 90.00 | 98.95 | 90.00 | -105945.027 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.333 | 6.901 | 33.467 | 90.00 | 99.30 | 90.00 | -1011.393 eV | 1.42% | 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.