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) | 3.880 | 13.786 | 15.511 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.931 | 13.924 | 15.317 | 90.00 | 101.62 | 90.00 | -525.171 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 3.730 | 14.178 | 15.301 | 90.00 | 96.05 | 90.00 | -82321.238 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 3.881 | 13.795 | 15.518 | 90.00 | 98.76 | 90.00 | -523.279 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.685 | 14.659 | 15.273 | 90.00 | 98.47 | 90.00 | -525.169 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.725 | 14.020 | 15.768 | 90.00 | 100.58 | 90.00 | -82320.947 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.874 | 14.297 | 15.607 | 90.00 | 99.99 | 90.00 | -523.195 eV | 0.86% | 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.