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) | 7.668 | 12.192 | 14.691 | 90.00 | 116.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.679 | 11.943 | 14.112 | 90.00 | 113.98 | 90.00 | -811.164 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 7.365 | 12.277 | 14.575 | 90.00 | 112.82 | 90.00 | -121024.916 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 7.697 | 12.249 | 14.787 | 90.00 | 116.09 | 90.00 | -810.348 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.677 | 12.207 | 13.140 | 90.00 | 107.62 | 90.00 | -811.269 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.359 | 12.278 | 14.573 | 90.00 | 114.04 | 90.00 | -121024.823 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.618 | 12.372 | 14.714 | 90.00 | 115.25 | 90.00 | -810.257 eV | 0.48% | 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.