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 | P-1 (2) | 11.665 | 11.808 | 14.783 | 109.44 | 103.43 | 90.95 | - | - | Download CIF |
| MACE | P-1 (2) | 11.645 | 11.823 | 14.787 | 110.21 | 104.15 | 91.37 | -1265.997 eV | 0.23% | Download CIF |
| MACE-OFF | P-1 (2) | 11.530 | 11.704 | 14.654 | 109.67 | 103.28 | 90.87 | -140471.996 kJ/mol | 0.53% | Download CIF |
| UMA Best | P-1 (2) | 11.669 | 11.810 | 14.786 | 109.44 | 103.43 | 90.95 | -1260.898 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.744 | 11.888 | 14.733 | 110.50 | 104.61 | 91.06 | -1265.990 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.517 | 11.671 | 14.497 | 110.35 | 102.88 | 90.14 | -140472.017 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.715 | 12.030 | 14.514 | 109.43 | 103.73 | 90.01 | -1260.811 eV | 0.80% | 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.