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) | 8.661 | 8.102 | 10.043 | 90.00 | 115.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.986 | 8.097 | 9.331 | 90.00 | 109.81 | 90.00 | -421.743 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.430 | 7.843 | 9.886 | 90.00 | 114.22 | 90.00 | -52767.634 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 8.659 | 8.142 | 10.078 | 90.00 | 114.88 | 90.00 | -420.630 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 8.063 | 8.509 | 8.772 | 90.00 | 107.73 | 90.00 | -421.731 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.504 | 8.555 | 9.054 | 90.00 | 112.86 | 90.00 | -52767.460 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.682 | 8.690 | 9.743 | 90.00 | 112.98 | 90.00 | -420.419 eV | 1.93% | 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.