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) | 7.900 | 8.019 | 21.111 | 90.00 | 94.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.910 | 8.104 | 20.538 | 90.00 | 95.07 | 90.00 | -888.499 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.842 | 7.652 | 21.205 | 90.00 | 93.35 | 90.00 | -135667.754 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 7.895 | 8.005 | 21.135 | 90.00 | 94.06 | 90.00 | -884.853 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.964 | 8.140 | 20.402 | 90.00 | 94.70 | 90.00 | -888.497 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.017 | 7.304 | 21.557 | 90.00 | 90.72 | 90.00 | -135667.505 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.265 | 7.777 | 20.763 | 90.00 | 90.15 | 90.00 | -884.451 eV | 1.93% | 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.