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) | 9.419 | 5.470 | 32.905 | 90.00 | 101.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.103 | 5.310 | 32.262 | 90.00 | 99.24 | 90.00 | -1132.618 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 9.362 | 5.379 | 32.445 | 90.00 | 103.40 | 90.00 | -127921.946 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.424 | 5.473 | 32.925 | 90.00 | 101.32 | 90.00 | -1130.688 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.008 | 4.994 | 35.091 | 90.00 | 94.41 | 90.00 | -1132.718 eV | 3.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.048 | 5.331 | 33.097 | 90.00 | 99.98 | 90.00 | -127921.838 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.172 | 5.283 | 34.606 | 90.00 | 97.59 | 90.00 | -1130.648 eV | 2.21% | 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.