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) | 5.818 | 20.716 | 14.559 | 90.00 | 98.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.668 | 20.229 | 14.770 | 90.00 | 99.55 | 90.00 | -1154.358 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 5.770 | 20.723 | 14.325 | 90.00 | 98.64 | 90.00 | -138853.049 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 5.822 | 20.785 | 14.547 | 90.00 | 98.74 | 90.00 | -1150.818 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.678 | 20.183 | 14.729 | 90.00 | 99.46 | 90.00 | -1154.358 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.810 | 20.400 | 14.143 | 90.00 | 99.10 | 90.00 | -138853.129 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.887 | 20.600 | 14.442 | 90.00 | 99.08 | 90.00 | -1150.702 eV | 0.45% | 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.