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) | 9.968 | 9.156 | 14.824 | 90.00 | 119.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.961 | 9.111 | 14.742 | 90.00 | 122.81 | 90.00 | -785.255 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 9.584 | 8.983 | 14.764 | 90.00 | 120.98 | 90.00 | -97156.505 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.913 | 9.045 | 14.789 | 90.00 | 119.03 | 90.00 | -781.817 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.264 | 9.708 | 14.672 | 90.00 | 123.68 | 90.00 | -785.603 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.226 | 9.140 | 14.598 | 90.00 | 117.85 | 90.00 | -97156.444 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.317 | 9.187 | 14.795 | 90.00 | 114.32 | 90.00 | -781.640 eV | 1.62% | 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.