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) | 12.125 | 13.378 | 10.472 | 90.00 | 103.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.937 | 13.145 | 10.243 | 90.00 | 103.21 | 90.00 | -1021.861 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 11.721 | 13.124 | 10.363 | 90.00 | 103.03 | 90.00 | -114576.159 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 12.131 | 13.384 | 10.478 | 90.00 | 103.42 | 90.00 | -1016.875 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.510 | 13.175 | 9.292 | 90.00 | 103.18 | 90.00 | -1021.924 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.448 | 13.267 | 9.251 | 90.00 | 103.03 | 90.00 | -114575.841 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.750 | 13.476 | 9.421 | 90.00 | 103.87 | 90.00 | -1016.531 eV | 2.69% | 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.