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) | 12.778 | 8.148 | 15.662 | 90.00 | 120.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.695 | 8.885 | 14.475 | 90.00 | 114.73 | 90.00 | -939.164 eV | 4.69% | Download CIF |
| MACE-OFF | P21/c (14) | 12.658 | 8.001 | 15.312 | 90.00 | 119.76 | 90.00 | -123700.502 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.764 | 8.143 | 15.654 | 90.00 | 120.22 | 90.00 | -934.424 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.714 | 8.872 | 14.460 | 90.00 | 114.72 | 90.00 | -939.161 eV | 4.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.688 | 8.043 | 15.281 | 90.00 | 121.53 | 90.00 | -123700.473 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.891 | 8.083 | 15.518 | 90.00 | 122.24 | 90.00 | -934.229 eV | 0.62% | 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.