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) | 7.217 | 12.737 | 8.973 | 90.00 | 127.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.076 | 12.561 | 8.677 | 90.00 | 126.73 | 90.00 | -471.163 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.031 | 12.465 | 8.897 | 90.00 | 128.09 | 90.00 | -59634.981 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 7.210 | 12.728 | 8.957 | 90.00 | 127.53 | 90.00 | -468.764 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.244 | 12.244 | 8.976 | 90.00 | 125.47 | 90.00 | -471.021 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.111 | 13.108 | 9.406 | 90.00 | 130.66 | 90.00 | -59634.789 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.133 | 12.994 | 9.637 | 90.00 | 130.21 | 90.00 | -468.492 eV | 2.02% | 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.