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) | 4.985 | 16.562 | 17.087 | 90.00 | 99.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.314 | 16.174 | 16.460 | 90.00 | 102.22 | 90.00 | -938.622 eV | 2.35% | Download CIF |
| MACE-OFF | P21/c (14) | 4.988 | 16.154 | 16.552 | 90.00 | 99.65 | 90.00 | -99787.197 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 4.987 | 16.570 | 17.092 | 90.00 | 99.60 | 90.00 | -935.713 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.310 | 16.183 | 16.463 | 90.00 | 102.21 | 90.00 | -938.622 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.963 | 16.147 | 16.610 | 90.00 | 99.53 | 90.00 | -99787.196 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.913 | 16.565 | 17.353 | 90.00 | 99.66 | 90.00 | -935.710 eV | 0.51% | 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.