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) | 6.020 | 15.080 | 16.371 | 90.00 | 92.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.870 | 15.155 | 16.107 | 90.00 | 92.19 | 90.00 | -971.286 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 6.042 | 14.595 | 15.836 | 90.00 | 92.06 | 90.00 | -112176.195 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 5.963 | 15.149 | 16.012 | 90.00 | 92.00 | 90.00 | -968.252 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.061 | 14.641 | 16.102 | 90.00 | 97.00 | 90.00 | -971.550 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.084 | 14.496 | 15.885 | 90.00 | 92.24 | 90.00 | -112176.160 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.973 | 15.185 | 15.946 | 90.00 | 91.62 | 90.00 | -968.113 eV | 0.78% | 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.