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) | 20.747 | 6.627 | 12.986 | 90.00 | 101.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.123 | 6.444 | 12.944 | 90.00 | 102.70 | 90.00 | -1104.834 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 20.625 | 6.510 | 12.606 | 90.00 | 101.61 | 90.00 | -152506.302 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 20.758 | 6.628 | 12.987 | 90.00 | 101.85 | 90.00 | -1099.700 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.132 | 5.873 | 14.448 | 90.00 | 108.94 | 90.00 | -1105.134 eV | 4.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.567 | 6.358 | 12.880 | 90.00 | 101.85 | 90.00 | -152505.911 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.699 | 6.415 | 13.352 | 90.00 | 103.69 | 90.00 | -1099.210 eV | 1.21% | 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.