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) | 3.995 | 41.652 | 14.825 | 90.00 | 95.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.934 | 40.949 | 14.658 | 90.00 | 94.69 | 90.00 | -1603.516 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 3.885 | 40.475 | 14.590 | 90.00 | 98.40 | 90.00 | -194275.167 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 3.996 | 41.667 | 14.831 | 90.00 | 95.37 | 90.00 | -1597.682 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.199 | 39.861 | 14.526 | 90.00 | 91.23 | 90.00 | -1602.438 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.971 | 40.241 | 14.453 | 90.00 | 98.59 | 90.00 | -194275.129 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.178 | 40.611 | 14.366 | 90.00 | 94.93 | 90.00 | -1597.262 eV | 1.73% | 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.