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) | 6.856 | 21.063 | 10.449 | 90.00 | 117.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.337 | 19.495 | 9.623 | 90.00 | 111.67 | 90.00 | -919.651 eV | 4.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.652 | 20.757 | 10.204 | 90.00 | 118.77 | 90.00 | -95792.327 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 6.801 | 20.991 | 10.286 | 90.00 | 117.90 | 90.00 | -915.489 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.077 | 21.115 | 10.032 | 90.00 | 120.26 | 90.00 | -919.173 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.630 | 20.716 | 10.054 | 90.00 | 118.03 | 90.00 | -95792.374 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.830 | 21.178 | 10.025 | 90.00 | 117.78 | 90.00 | -915.476 eV | 0.83% | 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.