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) | 12.674 | 19.622 | 9.648 | 90.00 | 100.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.462 | 19.720 | 9.203 | 90.00 | 100.49 | 90.00 | -1599.103 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.319 | 19.442 | 9.147 | 90.00 | 98.98 | 90.00 | -162328.536 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 12.672 | 19.646 | 9.431 | 90.00 | 99.71 | 90.00 | -1591.859 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.465 | 19.816 | 9.098 | 90.00 | 99.94 | 90.00 | -1598.994 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.340 | 19.474 | 9.111 | 90.00 | 98.88 | 90.00 | -162328.457 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.566 | 19.759 | 9.362 | 90.00 | 99.47 | 90.00 | -1591.777 eV | 0.83% | 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.