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) | 10.682 | 16.968 | 8.243 | 90.00 | 99.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.386 | 16.572 | 8.527 | 90.00 | 90.03 | 90.00 | -952.839 eV | 2.31% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.503 | 16.951 | 8.326 | 90.00 | 98.30 | 90.00 | -168294.917 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 10.856 | 17.154 | 8.375 | 90.00 | 99.45 | 90.00 | -946.938 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.387 | 16.575 | 8.522 | 90.00 | 90.07 | 90.00 | -952.837 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.297 | 17.057 | 8.474 | 90.00 | 98.75 | 90.00 | -168294.821 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.652 | 17.362 | 8.503 | 90.00 | 98.25 | 90.00 | -946.796 eV | 1.08% | 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.