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 | Pna21 (33) | 21.878 | 16.596 | 9.158 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.526 | 16.428 | 9.114 | 90.00 | 90.00 | 90.00 | -2187.117 eV | 0.52% | Download CIF |
| MACE-OFF | Pna21 (33) | 21.287 | 16.317 | 8.918 | 90.00 | 90.00 | 90.00 | -223011.408 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pna21 (33) | 21.759 | 16.582 | 9.121 | 90.00 | 90.00 | 90.00 | -2178.538 eV | 0.17% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.157 | 16.177 | 9.217 | 90.00 | 90.00 | 90.00 | -2187.418 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.408 | 16.133 | 8.981 | 90.00 | 90.00 | 90.00 | -223011.402 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.661 | 16.287 | 9.145 | 90.00 | 90.00 | 90.00 | -2178.463 eV | 0.50% | 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.