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) | 14.786 | 15.984 | 10.319 | 90.00 | 99.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.994 | 15.529 | 10.424 | 90.00 | 99.99 | 90.00 | -1628.622 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 14.880 | 15.904 | 9.915 | 90.00 | 97.26 | 90.00 | -187035.966 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 14.787 | 15.989 | 10.321 | 90.00 | 99.19 | 90.00 | -1620.662 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.389 | 15.527 | 8.372 | 90.00 | 94.65 | 90.00 | -1627.926 eV | 8.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.728 | 15.704 | 8.320 | 90.00 | 94.36 | 90.00 | -187036.077 kJ/mol | 7.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.678 | 15.933 | 8.503 | 90.00 | 95.04 | 90.00 | -1620.299 eV | 7.76% | 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.