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) | 5.880 | 18.605 | 10.526 | 90.00 | 109.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.931 | 17.159 | 10.433 | 90.00 | 109.46 | 90.00 | -746.505 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 5.856 | 18.112 | 9.990 | 90.00 | 108.91 | 90.00 | -91136.972 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 5.883 | 18.612 | 10.527 | 90.00 | 109.90 | 90.00 | -741.704 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.978 | 17.081 | 10.395 | 90.00 | 109.85 | 90.00 | -746.510 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.843 | 17.887 | 10.040 | 90.00 | 108.02 | 90.00 | -91136.969 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.861 | 18.211 | 10.425 | 90.00 | 108.81 | 90.00 | -741.705 eV | 0.67% | 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.