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 (4) | 9.502 | 14.719 | 22.875 | 90.00 | 94.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.321 | 14.809 | 22.584 | 90.00 | 95.62 | 90.00 | -2157.196 eV | 0.72% | Download CIF |
| MACE-OFF | P21 (4) | 9.417 | 14.287 | 22.601 | 90.00 | 93.76 | 90.00 | -240676.444 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 9.503 | 14.721 | 22.880 | 90.00 | 94.70 | 90.00 | -2151.810 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.274 | 14.820 | 22.375 | 90.00 | 93.83 | 90.00 | -2157.368 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.460 | 14.126 | 22.691 | 90.00 | 92.85 | 90.00 | -240676.391 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 9.675 | 14.243 | 23.042 | 90.00 | 92.52 | 90.00 | -2151.328 eV | 1.17% | 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.