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) | 5.944 | 15.366 | 11.018 | 90.00 | 116.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.694 | 15.170 | 10.561 | 90.00 | 115.42 | 90.00 | -631.248 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 5.891 | 15.221 | 10.696 | 90.00 | 116.20 | 90.00 | -68744.402 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 5.929 | 15.337 | 10.992 | 90.00 | 116.16 | 90.00 | -626.102 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.775 | 15.410 | 10.192 | 90.00 | 115.12 | 90.00 | -631.296 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.971 | 15.230 | 10.469 | 90.00 | 116.30 | 90.00 | -68744.383 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.965 | 15.396 | 10.861 | 90.00 | 116.39 | 90.00 | -626.074 eV | 0.35% | 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.