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) | 12.888 | 7.098 | 14.066 | 90.00 | 102.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.243 | 7.063 | 13.025 | 90.00 | 102.24 | 90.00 | -825.181 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 12.902 | 7.220 | 12.637 | 90.00 | 99.78 | 90.00 | -94534.097 kJ/mol | 2.28% | Download CIF |
| UMA | P21/c (14) | 12.827 | 6.950 | 13.925 | 90.00 | 102.67 | 90.00 | -821.640 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.244 | 7.060 | 13.024 | 90.00 | 102.23 | 90.00 | -825.179 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.206 | 6.508 | 13.580 | 90.00 | 104.18 | 90.00 | -95395.402 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.883 | 7.087 | 14.032 | 90.00 | 102.85 | 90.00 | -821.486 eV | 0.08% | 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.