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) | 24.997 | 8.606 | 19.087 | 90.00 | 111.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.382 | 8.493 | 18.599 | 90.00 | 111.52 | 90.00 | -2512.335 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 24.884 | 8.444 | 18.591 | 90.00 | 111.45 | 90.00 | -274702.725 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 25.003 | 8.607 | 19.090 | 90.00 | 111.24 | 90.00 | -2501.935 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 25.530 | 8.150 | 18.481 | 90.00 | 111.17 | 90.00 | -2512.297 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 25.617 | 8.227 | 18.433 | 90.00 | 110.03 | 90.00 | -274702.442 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 25.662 | 8.287 | 18.746 | 90.00 | 110.22 | 90.00 | -2501.520 eV | 1.45% | 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.