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) | 7.588 | 21.244 | 7.972 | 90.00 | 92.09 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.914 | 20.317 | 7.871 | 90.00 | 91.99 | 90.00 | -901.945 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.774 | 21.088 | 7.429 | 90.00 | 91.23 | 90.00 | -103701.773 kJ/mol | 1.75% | Download CIF |
| UMA | P21/c (14) | 7.973 | 21.152 | 7.597 | 90.00 | 93.12 | 90.00 | -897.950 eV | 1.80% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.942 | 20.193 | 7.915 | 90.00 | 94.05 | 90.00 | -901.984 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.893 | 20.764 | 7.437 | 90.00 | 92.81 | 90.00 | -103701.727 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.053 | 20.935 | 7.654 | 90.00 | 95.36 | 90.00 | -897.802 eV | 2.23% | 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.