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) | 7.013 | 7.632 | 12.812 | 90.00 | 105.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.922 | 7.673 | 12.752 | 90.00 | 106.92 | 90.00 | -438.459 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.963 | 7.496 | 12.523 | 90.00 | 105.88 | 90.00 | -57686.748 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 7.018 | 7.636 | 12.822 | 90.00 | 105.98 | 90.00 | -436.254 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.832 | 7.871 | 12.452 | 90.00 | 105.77 | 90.00 | -438.460 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.070 | 7.624 | 11.809 | 90.00 | 105.41 | 90.00 | -57686.832 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.999 | 8.217 | 11.759 | 90.00 | 103.13 | 90.00 | -436.204 eV | 2.94% | 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.