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) | 5.995 | 13.128 | 14.486 | 90.00 | 95.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.565 | 12.372 | 14.154 | 90.00 | 102.21 | 90.00 | -833.406 eV | 3.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.034 | 12.932 | 14.099 | 90.00 | 96.17 | 90.00 | -98619.658 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 6.032 | 13.147 | 14.602 | 90.00 | 95.81 | 90.00 | -832.278 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.518 | 12.653 | 14.098 | 90.00 | 101.49 | 90.00 | -833.251 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.235 | 12.842 | 13.735 | 90.00 | 98.14 | 90.00 | -98619.807 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.398 | 12.862 | 14.261 | 90.00 | 99.83 | 90.00 | -832.103 eV | 2.12% | 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.