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) | 3.770 | 10.509 | 14.063 | 90.00 | 96.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.582 | 10.254 | 13.711 | 90.00 | 95.25 | 90.00 | -375.018 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 3.702 | 9.935 | 13.961 | 90.00 | 93.26 | 90.00 | -47161.400 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 3.774 | 10.522 | 14.051 | 90.00 | 96.79 | 90.00 | -376.034 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.586 | 10.180 | 13.696 | 90.00 | 94.23 | 90.00 | -374.965 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.750 | 9.764 | 14.183 | 90.00 | 94.48 | 90.00 | -47161.380 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.753 | 10.181 | 14.124 | 90.00 | 96.87 | 90.00 | -376.046 eV | 0.69% | 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.