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) | 5.180 | 11.104 | 13.743 | 90.00 | 101.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.109 | 10.871 | 13.465 | 90.00 | 101.39 | 90.00 | -516.071 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 5.128 | 11.015 | 13.032 | 90.00 | 99.57 | 90.00 | -74147.407 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 5.181 | 11.096 | 13.749 | 90.00 | 101.12 | 90.00 | -513.993 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.145 | 10.832 | 13.285 | 90.00 | 101.27 | 90.00 | -516.079 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.234 | 10.991 | 12.782 | 90.00 | 100.69 | 90.00 | -74147.424 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.200 | 11.028 | 13.816 | 90.00 | 101.50 | 90.00 | -513.995 eV | 0.30% | 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.