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 | P-1 (2) | 7.697 | 8.911 | 13.834 | 74.37 | 81.94 | 71.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.623 | 8.883 | 13.710 | 74.64 | 82.39 | 71.46 | -590.940 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 7.658 | 8.716 | 13.707 | 74.18 | 80.96 | 70.35 | -73434.915 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 7.706 | 8.928 | 13.863 | 74.36 | 81.93 | 71.09 | -587.959 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.682 | 9.129 | 13.440 | 72.92 | 83.85 | 72.40 | -590.912 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.759 | 9.103 | 13.335 | 71.94 | 81.24 | 69.42 | -73434.789 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.757 | 9.204 | 13.645 | 72.81 | 82.50 | 72.21 | -587.937 eV | 1.21% | 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.