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) | 6.814 | 8.490 | 17.924 | 90.00 | 95.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.667 | 8.755 | 16.934 | 90.00 | 96.72 | 90.00 | -630.286 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 6.772 | 8.188 | 17.092 | 90.00 | 94.24 | 90.00 | -66426.215 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 6.820 | 8.494 | 17.930 | 90.00 | 95.21 | 90.00 | -629.811 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.414 | 9.243 | 16.365 | 90.00 | 93.38 | 90.00 | -630.235 eV | 4.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.508 | 8.890 | 16.051 | 90.00 | 91.23 | 90.00 | -66426.213 kJ/mol | 3.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.640 | 9.101 | 16.829 | 90.00 | 92.82 | 90.00 | -629.686 eV | 2.87% | 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.