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) | 13.767 | 4.353 | 25.127 | 90.00 | 122.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.418 | 4.592 | 24.412 | 90.00 | 120.64 | 90.00 | -870.346 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 14.163 | 4.193 | 25.190 | 90.00 | 124.07 | 90.00 | -119417.609 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 13.794 | 4.364 | 25.213 | 90.00 | 122.93 | 90.00 | -867.328 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.119 | 4.155 | 24.953 | 90.00 | 126.85 | 90.00 | -870.462 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.484 | 4.180 | 24.468 | 90.00 | 123.92 | 90.00 | -119417.642 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.844 | 4.099 | 25.260 | 90.00 | 124.53 | 90.00 | -867.274 eV | 2.52% | 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.