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) | 5.612 | 9.521 | 13.116 | 90.00 | 102.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.308 | 9.509 | 13.086 | 90.00 | 103.18 | 90.00 | -462.275 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 5.542 | 9.270 | 13.016 | 90.00 | 103.15 | 90.00 | -71744.562 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 5.615 | 9.531 | 13.103 | 90.00 | 102.27 | 90.00 | -460.293 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.225 | 9.661 | 13.076 | 90.00 | 102.99 | 90.00 | -462.289 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.892 | 8.645 | 13.035 | 90.00 | 101.36 | 90.00 | -71744.605 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.818 | 9.149 | 13.078 | 90.00 | 100.67 | 90.00 | -460.249 eV | 1.47% | 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.