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) | 11.971 | 5.236 | 11.111 | 90.00 | 110.22 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.619 | 5.295 | 11.193 | 90.00 | 109.81 | 90.00 | -435.161 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 12.229 | 5.107 | 10.602 | 90.00 | 106.64 | 90.00 | -83415.768 kJ/mol | 1.87% | Download CIF |
| UMA | P21/c (14) | 12.120 | 5.357 | 11.318 | 90.00 | 109.86 | 90.00 | -435.135 eV | 0.94% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.508 | 5.322 | 11.333 | 90.00 | 110.59 | 90.00 | -435.164 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.216 | 5.113 | 10.603 | 90.00 | 107.01 | 90.00 | -83415.764 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.929 | 5.420 | 11.465 | 90.00 | 110.31 | 90.00 | -435.135 eV | 1.18% | 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.