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) | 7.248 | 11.962 | 9.393 | 90.00 | 102.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.928 | 12.575 | 9.545 | 90.00 | 103.40 | 90.00 | -495.754 eV | 1.92% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.104 | 11.737 | 9.640 | 90.00 | 106.01 | 90.00 | -101632.822 kJ/mol | 1.38% | Download CIF |
| UMA | P21/c (14) | 7.408 | 12.369 | 9.680 | 90.00 | 102.95 | 90.00 | -494.485 eV | 1.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.877 | 12.686 | 9.475 | 90.00 | 102.80 | 90.00 | -495.751 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.147 | 11.779 | 9.720 | 90.00 | 107.01 | 90.00 | -101632.756 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.129 | 12.573 | 10.125 | 90.00 | 105.51 | 90.00 | -494.453 eV | 2.68% | 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.