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) | 13.062 | 10.059 | 16.675 | 90.00 | 112.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.361 | 10.276 | 15.966 | 90.00 | 110.28 | 90.00 | -1346.068 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 12.622 | 9.912 | 15.778 | 90.00 | 110.52 | 90.00 | -131404.311 kJ/mol | 1.92% | Download CIF |
| UMA | P21/c (14) | 12.701 | 10.127 | 16.320 | 90.00 | 111.48 | 90.00 | -1340.247 eV | 1.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.146 | 10.112 | 15.347 | 90.00 | 110.84 | 90.00 | -1345.920 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.007 | 9.976 | 15.146 | 90.00 | 109.86 | 90.00 | -131404.369 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.837 | 10.090 | 16.270 | 90.00 | 112.40 | 90.00 | -1340.416 eV | 0.79% | 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.