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) | 17.820 | 4.965 | 15.342 | 90.00 | 96.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.731 | 5.000 | 14.841 | 90.00 | 96.22 | 90.00 | -907.841 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 16.696 | 4.911 | 15.182 | 90.00 | 92.97 | 90.00 | -99655.838 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 17.497 | 4.975 | 15.210 | 90.00 | 95.63 | 90.00 | -903.987 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.372 | 5.419 | 14.707 | 90.00 | 98.02 | 90.00 | -907.969 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.476 | 4.932 | 15.237 | 90.00 | 92.34 | 90.00 | -99655.841 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.764 | 5.061 | 15.456 | 90.00 | 92.82 | 90.00 | -903.890 eV | 1.75% | 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.