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) | 8.132 | 7.319 | 16.103 | 90.00 | 111.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.074 | 7.433 | 15.674 | 90.00 | 113.48 | 90.00 | -624.007 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 8.135 | 7.058 | 16.129 | 90.00 | 111.36 | 90.00 | -78115.668 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 8.176 | 7.333 | 16.181 | 90.00 | 111.81 | 90.00 | -622.087 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.057 | 7.486 | 15.685 | 90.00 | 113.77 | 90.00 | -624.012 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.160 | 7.067 | 16.016 | 90.00 | 111.07 | 90.00 | -78115.668 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.250 | 7.274 | 16.096 | 90.00 | 111.38 | 90.00 | -622.059 eV | 0.39% | 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.