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) | 8.017 | 6.862 | 17.535 | 90.00 | 99.96 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.017 | 6.862 | 17.535 | 90.00 | 99.96 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.703 | 6.672 | 17.594 | 90.00 | 99.46 | 90.00 | -76791.070 kJ/mol | 1.22% | Download CIF |
| UMA | P21/c (14) | 8.016 | 6.857 | 17.471 | 90.00 | 99.93 | 90.00 | -643.644 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.506 | 6.079 | 17.040 | 90.00 | 110.65 | 90.00 | -644.543 eV | 6.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.954 | 6.506 | 17.563 | 90.00 | 104.02 | 90.00 | -76790.895 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.393 | 6.582 | 17.450 | 90.00 | 104.00 | 90.00 | -643.517 eV | 1.91% | 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.