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) | 4.474 | 7.202 | 38.653 | 90.00 | 95.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.192 | 7.113 | 37.798 | 90.00 | 95.90 | 90.00 | -776.974 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 4.306 | 7.229 | 36.822 | 90.00 | 92.69 | 90.00 | -94863.135 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 4.492 | 7.172 | 39.322 | 90.00 | 96.16 | 90.00 | -773.204 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.128 | 7.144 | 38.104 | 90.00 | 95.55 | 90.00 | -776.968 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.222 | 7.284 | 37.303 | 90.00 | 92.58 | 90.00 | -94863.167 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.242 | 7.249 | 41.234 | 90.00 | 94.21 | 90.00 | -773.208 eV | 2.17% | 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.