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) | 21.029 | 13.235 | 22.345 | 90.00 | 91.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.213 | 13.363 | 22.817 | 90.00 | 90.70 | 90.00 | -4099.875 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 20.743 | 13.049 | 22.028 | 90.00 | 91.53 | 90.00 | -399235.886 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 21.031 | 13.236 | 22.347 | 90.00 | 91.47 | 90.00 | -4075.587 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.126 | 13.519 | 22.565 | 90.00 | 90.02 | 90.00 | -2049.602 eV | 9.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.855 | 13.256 | 21.944 | 90.00 | 91.70 | 90.00 | -399235.247 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.472 | 13.386 | 22.359 | 90.00 | 91.56 | 90.00 | -2037.410 eV | 8.58% | 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.