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) | 17.021 | 4.029 | 23.661 | 90.00 | 125.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.958 | 4.057 | 24.112 | 90.00 | 127.80 | 90.00 | -938.959 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 16.725 | 4.006 | 23.313 | 90.00 | 125.54 | 90.00 | -107851.399 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 16.944 | 4.074 | 23.577 | 90.00 | 126.07 | 90.00 | -934.054 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.734 | 4.092 | 24.528 | 90.00 | 128.67 | 90.00 | -939.018 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.890 | 4.487 | 20.976 | 90.00 | 122.28 | 90.00 | -107851.582 kJ/mol | 5.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.075 | 4.544 | 21.710 | 90.00 | 122.69 | 90.00 | -934.027 eV | 4.71% | 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.