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) | 6.268 | 4.883 | 24.789 | 90.00 | 94.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.987 | 4.913 | 24.380 | 90.00 | 94.90 | 90.00 | -476.458 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 6.268 | 4.824 | 24.320 | 90.00 | 95.36 | 90.00 | -65941.907 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 6.272 | 4.888 | 24.806 | 90.00 | 94.42 | 90.00 | -475.967 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.857 | 5.085 | 24.014 | 90.00 | 96.64 | 90.00 | -476.483 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.557 | 4.328 | 25.124 | 90.00 | 90.46 | 90.00 | -65941.908 kJ/mol | 3.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.386 | 4.640 | 24.717 | 90.00 | 91.69 | 90.00 | -475.859 eV | 1.45% | 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.