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) | 8.552 | 16.011 | 9.488 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.509 | 16.195 | 8.905 | 90.00 | 97.21 | 90.00 | -873.593 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.433 | 15.680 | 9.212 | 90.00 | 100.88 | 90.00 | -97410.825 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 8.539 | 15.875 | 9.308 | 90.00 | 101.08 | 90.00 | -869.809 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.270 | 17.419 | 8.441 | 90.00 | 96.73 | 90.00 | -873.680 eV | 4.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.641 | 17.574 | 8.890 | 90.00 | 94.98 | 90.00 | -97410.669 kJ/mol | 5.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.759 | 17.881 | 8.975 | 90.00 | 96.09 | 90.00 | -869.716 eV | 4.87% | 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.