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) | 8.838 | 12.664 | 9.584 | 90.00 | 93.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.552 | 13.805 | 9.738 | 90.00 | 96.45 | 90.00 | -749.969 eV | 2.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.586 | 12.133 | 9.209 | 90.00 | 91.21 | 90.00 | -75013.315 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 8.837 | 12.630 | 9.578 | 90.00 | 93.04 | 90.00 | -747.809 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.469 | 13.075 | 10.043 | 90.00 | 93.55 | 90.00 | -749.719 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.550 | 12.062 | 9.548 | 90.00 | 90.98 | 90.00 | -75013.145 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.856 | 12.679 | 9.643 | 90.00 | 93.18 | 90.00 | -747.732 eV | 0.16% | 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.