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) | 11.242 | 24.785 | 16.663 | 90.00 | 116.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.981 | 24.060 | 16.413 | 90.00 | 114.91 | 90.00 | -2633.063 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 10.892 | 23.980 | 16.353 | 90.00 | 116.27 | 90.00 | -320096.104 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 11.187 | 24.480 | 16.729 | 90.00 | 116.36 | 90.00 | -2626.259 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.979 | 23.977 | 16.424 | 90.00 | 115.57 | 90.00 | -2632.898 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.924 | 23.602 | 16.496 | 90.00 | 116.21 | 90.00 | -320095.823 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 11.121 | 23.911 | 15.434 | 90.00 | 103.90 | 90.00 | -2626.027 eV | 3.21% | 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.