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 | P-1 (2) | 10.317 | 10.390 | 10.431 | 67.96 | 70.40 | 83.11 | - | - | Download CIF |
| MACE | P-1 (2) | 10.396 | 10.520 | 10.720 | 62.27 | 82.16 | 67.58 | -515.716 eV | 3.85% | Download CIF |
| MACE-OFF Best | P-1 (2) | 10.259 | 10.381 | 10.389 | 67.81 | 70.14 | 82.97 | -113421.157 kJ/mol | 0.23% | Download CIF |
| UMA | P-1 (2) | 10.369 | 10.445 | 10.474 | 67.93 | 70.36 | 83.02 | -518.772 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.617 | 10.399 | 10.953 | 93.53 | 114.57 | 105.73 | -515.734 eV | 10.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.309 | 10.316 | 10.474 | 67.41 | 88.24 | 70.03 | -113421.160 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.337 | 10.525 | 10.552 | 66.95 | 84.85 | 70.08 | -518.768 eV | 3.08% | 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.