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) | 9.744 | 6.640 | 12.165 | 90.00 | 94.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.811 | 6.526 | 11.608 | 90.00 | 95.21 | 90.00 | -507.536 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 9.651 | 6.470 | 12.185 | 90.00 | 94.76 | 90.00 | -93579.450 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 9.816 | 6.691 | 12.241 | 90.00 | 94.35 | 90.00 | -503.917 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.826 | 6.525 | 11.764 | 90.00 | 96.61 | 90.00 | -507.487 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.682 | 6.467 | 12.150 | 90.00 | 95.77 | 90.00 | -93579.448 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.944 | 6.708 | 12.162 | 90.00 | 96.26 | 90.00 | -503.886 eV | 0.70% | 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.