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) | 11.822 | 6.121 | 22.356 | 90.00 | 94.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.074 | 6.160 | 22.309 | 90.00 | 95.60 | 90.00 | -1064.744 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 11.442 | 6.022 | 21.802 | 90.00 | 94.32 | 90.00 | -124476.244 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 11.809 | 6.121 | 22.348 | 90.00 | 94.36 | 90.00 | -1060.785 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.996 | 6.188 | 22.376 | 90.00 | 95.40 | 90.00 | -1064.772 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.530 | 5.890 | 22.015 | 90.00 | 94.27 | 90.00 | -124476.271 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.718 | 6.000 | 22.564 | 90.00 | 94.34 | 90.00 | -1060.765 eV | 0.64% | 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.