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) | 5.709 | 14.616 | 18.228 | 90.00 | 94.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.613 | 14.684 | 17.482 | 90.00 | 96.47 | 90.00 | -971.078 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 5.410 | 14.974 | 17.826 | 90.00 | 98.42 | 90.00 | -125985.005 kJ/mol | 2.04% | Download CIF |
| UMA Best | P21/c (14) | 5.682 | 14.604 | 18.185 | 90.00 | 94.91 | 90.00 | -967.234 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.690 | 14.632 | 17.255 | 90.00 | 97.26 | 90.00 | -971.082 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.629 | 14.821 | 16.997 | 90.00 | 99.87 | 90.00 | -125984.946 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.808 | 14.609 | 17.595 | 90.00 | 96.50 | 90.00 | -967.172 eV | 1.09% | 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.