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) | 5.696 | 11.231 | 21.658 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.666 | 11.213 | 21.619 | 90.00 | 95.95 | 90.00 | -893.696 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 5.593 | 11.054 | 21.145 | 90.00 | 94.97 | 90.00 | -95668.678 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 5.699 | 11.239 | 21.667 | 90.00 | 95.79 | 90.00 | -892.123 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.532 | 12.075 | 20.553 | 90.00 | 91.34 | 90.00 | -893.633 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.448 | 11.971 | 20.196 | 90.00 | 91.51 | 90.00 | -95668.666 kJ/mol | 3.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.568 | 12.047 | 20.577 | 90.00 | 90.09 | 90.00 | -891.997 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.