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) | 7.308 | 10.215 | 14.763 | 90.00 | 100.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.167 | 9.776 | 14.734 | 90.00 | 101.97 | 90.00 | -701.571 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 6.922 | 9.747 | 14.623 | 90.00 | 98.30 | 90.00 | -76626.934 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 7.308 | 10.224 | 14.776 | 90.00 | 100.05 | 90.00 | -699.582 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.199 | 9.857 | 14.491 | 90.00 | 98.84 | 90.00 | -701.435 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.887 | 9.791 | 14.519 | 90.00 | 97.43 | 90.00 | -76626.928 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.103 | 10.058 | 14.691 | 90.00 | 99.15 | 90.00 | -699.520 eV | 0.89% | 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.