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) | 9.363 | 13.515 | 13.770 | 90.00 | 92.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.328 | 13.114 | 14.136 | 90.00 | 91.76 | 90.00 | -1141.520 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 9.319 | 13.423 | 13.335 | 90.00 | 94.10 | 90.00 | -148629.994 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 9.364 | 13.517 | 13.773 | 90.00 | 92.92 | 90.00 | -1135.794 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.166 | 13.111 | 14.428 | 90.00 | 92.87 | 90.00 | -1141.510 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.090 | 14.159 | 14.098 | 90.00 | 90.44 | 90.00 | -148630.114 kJ/mol | 3.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.363 | 13.966 | 14.790 | 90.00 | 94.64 | 90.00 | -1135.500 eV | 3.73% | 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.