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) | 4.684 | 23.718 | 10.574 | 90.00 | 101.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.216 | 24.112 | 11.031 | 90.00 | 97.21 | 90.00 | -761.407 eV | 3.09% | Download CIF |
| MACE-OFF | P21/c (14) | 4.663 | 23.649 | 10.508 | 90.00 | 102.21 | 90.00 | -97036.374 kJ/mol | 0.27% | Download CIF |
| UMA Best | P21/c (14) | 4.686 | 23.737 | 10.580 | 90.00 | 101.82 | 90.00 | -760.821 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.213 | 24.134 | 11.009 | 90.00 | 96.82 | 90.00 | -761.328 eV | 3.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.279 | 24.413 | 10.942 | 90.00 | 102.11 | 90.00 | -97036.154 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.461 | 24.444 | 10.872 | 90.00 | 100.94 | 90.00 | -760.576 eV | 1.85% | 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.