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 (4) | 5.913 | 18.804 | 14.988 | 90.00 | 96.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.774 | 18.162 | 14.801 | 90.00 | 97.55 | 90.00 | -1133.864 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 5.715 | 18.461 | 14.582 | 90.00 | 96.34 | 90.00 | -114150.828 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21 (4) | 5.850 | 18.746 | 14.897 | 90.00 | 96.21 | 90.00 | -1129.062 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 5.782 | 18.111 | 14.836 | 90.00 | 96.47 | 90.00 | -1133.743 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.748 | 18.333 | 14.799 | 90.00 | 95.38 | 90.00 | -114150.721 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 5.838 | 18.562 | 15.079 | 90.00 | 95.12 | 90.00 | -1128.928 eV | 0.66% | 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.