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) | 9.028 | 19.936 | 9.793 | 90.00 | 119.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.950 | 19.813 | 9.475 | 90.00 | 119.35 | 90.00 | -1056.450 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 8.826 | 19.109 | 9.536 | 90.00 | 119.36 | 90.00 | -96294.016 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 8.985 | 19.732 | 9.734 | 90.00 | 119.51 | 90.00 | -1052.614 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.879 | 19.819 | 9.438 | 90.00 | 118.57 | 90.00 | -1056.487 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.747 | 19.043 | 9.496 | 90.00 | 119.17 | 90.00 | -96294.114 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.944 | 19.663 | 9.702 | 90.00 | 119.13 | 90.00 | -1052.617 eV | 0.59% | 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.