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) | 11.279 | 6.509 | 29.864 | 90.00 | 91.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.108 | 6.427 | 28.842 | 90.00 | 93.27 | 90.00 | -1483.194 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 10.872 | 6.400 | 28.780 | 90.00 | 92.79 | 90.00 | -180534.989 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 11.282 | 6.511 | 29.868 | 90.00 | 91.96 | 90.00 | -1473.501 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.112 | 6.448 | 28.774 | 90.00 | 93.16 | 90.00 | -1483.183 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.870 | 6.404 | 28.781 | 90.00 | 92.81 | 90.00 | -180534.973 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.305 | 6.489 | 29.840 | 90.00 | 92.16 | 90.00 | -1473.475 eV | 0.12% | 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.