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) | 9.658 | 9.131 | 14.278 | 90.00 | 97.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.617 | 8.980 | 14.026 | 90.00 | 98.05 | 90.00 | -832.605 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 9.428 | 9.097 | 14.141 | 90.00 | 97.44 | 90.00 | -105756.457 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 9.680 | 9.131 | 14.296 | 90.00 | 98.04 | 90.00 | -830.642 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.767 | 8.839 | 13.853 | 90.00 | 96.92 | 90.00 | -832.624 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.485 | 9.054 | 13.949 | 90.00 | 96.28 | 90.00 | -105756.447 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.916 | 8.916 | 14.085 | 90.00 | 96.76 | 90.00 | -830.543 eV | 1.17% | 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.