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) | 6.581 | 12.021 | 12.367 | 90.00 | 118.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.616 | 11.390 | 12.053 | 90.00 | 115.95 | 90.00 | -581.723 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 6.457 | 11.826 | 12.141 | 90.00 | 118.96 | 90.00 | -80293.216 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 6.584 | 12.027 | 12.372 | 90.00 | 118.25 | 90.00 | -577.730 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.636 | 11.094 | 12.128 | 90.00 | 114.35 | 90.00 | -581.751 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.446 | 11.887 | 12.060 | 90.00 | 119.19 | 90.00 | -80293.205 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.544 | 12.532 | 12.152 | 90.00 | 119.66 | 90.00 | -577.637 eV | 1.22% | 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.