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) | 4.421 | 13.780 | 6.133 | 90.00 | 126.70 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.411 | 13.605 | 6.341 | 90.00 | 126.59 | 90.00 | -199.674 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 4.396 | 12.771 | 5.889 | 90.00 | 121.39 | 90.00 | -36252.311 kJ/mol | 2.47% | Download CIF |
| UMA | P21/c (14) | 4.510 | 14.098 | 6.225 | 90.00 | 126.43 | 90.00 | -198.277 eV | 0.99% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.508 | 13.131 | 6.348 | 90.00 | 124.33 | 90.00 | -199.669 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.520 | 12.029 | 5.699 | 90.00 | 99.03 | 90.00 | -36250.486 kJ/mol | 6.23% | Download CIF |
| GAFF+UMA | P21 (4) | 4.699 | 13.403 | 5.230 | 90.00 | 103.09 | 90.00 | -198.252 eV | 6.15% | 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.