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) | 12.226 | 16.643 | 12.488 | 90.00 | 103.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.728 | 16.281 | 12.066 | 90.00 | 101.32 | 90.00 | -1557.083 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 12.001 | 15.969 | 12.137 | 90.00 | 103.74 | 90.00 | -178908.948 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 12.196 | 16.503 | 12.424 | 90.00 | 103.74 | 90.00 | -1547.517 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.679 | 16.317 | 12.110 | 90.00 | 101.87 | 90.00 | -1557.087 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.988 | 16.129 | 12.131 | 90.00 | 104.07 | 90.00 | -178908.840 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.137 | 16.564 | 12.342 | 90.00 | 104.04 | 90.00 | -1547.466 eV | 0.42% | 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.