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) | 7.050 | 7.950 | 9.821 | 76.50 | 82.68 | 65.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.184 | 7.698 | 9.007 | 93.41 | 106.07 | 100.65 | -342.070 eV | 9.21% | Download CIF |
| MACE-OFF | P-1 (2) | 6.948 | 7.782 | 9.773 | 77.01 | 81.30 | 64.34 | -40053.001 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 7.080 | 8.016 | 9.933 | 76.30 | 82.41 | 65.58 | -341.757 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.997 | 7.852 | 9.733 | 73.82 | 81.46 | 66.88 | -341.560 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.000 | 7.855 | 9.581 | 76.10 | 80.06 | 64.46 | -40052.992 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.135 | 8.185 | 9.812 | 74.99 | 80.55 | 65.63 | -341.744 eV | 1.06% | 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.