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) | 13.050 | 10.836 | 7.672 | 90.00 | 91.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.940 | 10.836 | 7.668 | 90.00 | 90.35 | 90.00 | -726.203 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 12.932 | 10.674 | 7.453 | 90.00 | 94.19 | 90.00 | -93304.513 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 13.076 | 10.847 | 7.682 | 90.00 | 91.41 | 90.00 | -723.706 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.444 | 10.922 | 7.974 | 90.00 | 93.62 | 90.00 | -726.074 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.363 | 10.879 | 8.500 | 90.00 | 99.05 | 90.00 | -93304.485 kJ/mol | 4.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.729 | 11.089 | 8.792 | 90.00 | 95.78 | 90.00 | -723.650 eV | 4.93% | 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.