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 (4) | 6.178 | 15.090 | 9.678 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.143 | 14.918 | 9.368 | 90.00 | 96.70 | 90.00 | -588.871 eV | 0.82% | Download CIF |
| MACE-OFF | P21 (4) | 6.121 | 14.743 | 9.468 | 90.00 | 95.64 | 90.00 | -65576.937 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 6.181 | 15.100 | 9.685 | 90.00 | 96.76 | 90.00 | -586.032 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.192 | 15.269 | 9.026 | 90.00 | 95.91 | 90.00 | -588.887 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.141 | 14.831 | 9.331 | 90.00 | 95.06 | 90.00 | -65576.951 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 6.257 | 15.215 | 9.411 | 90.00 | 95.27 | 90.00 | -585.998 eV | 0.95% | 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.