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) | 12.702 | 3.817 | 21.221 | 90.00 | 125.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.690 | 3.795 | 21.025 | 90.00 | 124.59 | 90.00 | -603.333 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 11.968 | 3.729 | 19.694 | 90.00 | 121.89 | 90.00 | -75624.001 kJ/mol | 2.85% | Download CIF |
| UMA Best | P21/c (14) | 12.677 | 3.813 | 21.155 | 90.00 | 125.00 | 90.00 | -600.056 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.729 | 3.748 | 20.949 | 90.00 | 124.37 | 90.00 | -603.312 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.525 | 3.766 | 20.537 | 90.00 | 124.64 | 90.00 | -76264.027 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.673 | 3.812 | 21.143 | 90.00 | 124.96 | 90.00 | -600.048 eV | 0.14% | 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.