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) | 12.870 | 8.136 | 13.031 | 90.00 | 107.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.942 | 8.018 | 12.489 | 90.00 | 108.65 | 90.00 | -913.561 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 12.782 | 7.946 | 12.820 | 90.00 | 107.24 | 90.00 | -113643.693 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 12.852 | 8.092 | 13.004 | 90.00 | 107.02 | 90.00 | -906.812 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.922 | 8.015 | 12.516 | 90.00 | 108.45 | 90.00 | -913.557 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.253 | 7.797 | 13.510 | 90.00 | 104.32 | 90.00 | -113643.616 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.383 | 7.933 | 13.625 | 90.00 | 104.38 | 90.00 | -906.657 eV | 2.07% | 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.