SUNCAT-Center/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
PythonGPL-3.0
Issues
- 1
Question: Correct parallelization usage
#105 opened by kimrojas - 2
PLOTNEB problem with plot's text positional requirement
#103 opened by kimrojas - 2
VASP internal relaxation for CatLearn NEB
#101 opened by mustafaalsalmi1999 - 2
Catlearn MLNEB() initializes without assigning the correct calculator to the images of is_endpoint, fs_endpoint
#98 opened by ssyrnyk - 3
Convergence issue of ML-NEB with newer ASE
#95 opened by schumannj - 4
MLMIN bug with ASE 3.19
#92 opened by vieri2006 - 0
Force prediction in the Gaussian process model
#94 opened by zyt0y - 0
- 2
Convergence issue with newer ASE
#87 opened by mhangaard - 2
- 1
MLNeb hangs with latest ASE from git
#71 opened by ehermes - 8
conda-forge package
#79 opened by jan-janssen - 1
Optimization of the hyperparameters
#22 opened by jagarridotorres - 1
Implement ASE parallel in MLMin/MLNEB
#74 opened by jagarridotorres - 2
- 0
Evaluate diagonal only on predict std
#70 opened by mhangaard - 2
Error in docs on featurizing
#62 opened by keeeto - 2
Update Gradients Tutorials
#21 opened by pcjennings - 0
- 1
Highly pedantic `requirements.txt`
#40 opened by mhoffman - 5
Broken installation setup.py
#36 opened by mhoffman - 0
CI Docs
#33 opened by pcjennings - 0
Parallel Testing
#28 opened by pcjennings - 1
Requirements for PyPi.
#15 opened by pcjennings - 0
Update Docstrings
#20 opened by pcjennings - 1
Parallelize GA feature elimination
#17 opened by mhangaard