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) | 7.047 | 14.447 | 10.673 | 90.00 | 130.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.981 | 13.971 | 10.234 | 90.00 | 128.72 | 90.00 | -546.990 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.075 | 14.189 | 10.793 | 90.00 | 130.52 | 90.00 | -80156.436 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 7.079 | 14.537 | 10.709 | 90.00 | 130.58 | 90.00 | -543.549 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.910 | 13.973 | 10.088 | 90.00 | 127.55 | 90.00 | -547.000 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.907 | 14.252 | 10.609 | 90.00 | 130.14 | 90.00 | -80156.374 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.919 | 14.621 | 10.779 | 90.00 | 129.89 | 90.00 | -543.392 eV | 0.72% | 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.