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 | P212121 (19) | 6.258 | 8.831 | 28.326 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.053 | 8.990 | 28.104 | 90.00 | 90.00 | 90.00 | -944.293 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 6.468 | 8.045 | 28.091 | 90.00 | 90.00 | 90.00 | -135336.234 kJ/mol | 2.18% | Download CIF |
| UMA Best | P212121 (19) | 6.259 | 8.830 | 28.334 | 90.00 | 90.00 | 90.00 | -943.091 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.090 | 8.934 | 28.148 | 90.00 | 90.00 | 90.00 | -944.305 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.479 | 8.075 | 27.886 | 90.00 | 90.00 | 90.00 | -135336.234 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.357 | 8.604 | 28.042 | 90.00 | 90.00 | 90.00 | -943.077 eV | 0.86% | 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.