SUNCAT-Center/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
PythonGPL-3.0
Issues
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install catmap
#163 opened by quzhiyucn - 1
CatMAP on Jupyter
#156 opened by Shedo28 - 0
How to get interaction response function
#158 opened by KS-spec - 0
How to get free_energy_dict
#154 opened by KS-spec - 0
Tutorial Electrochemistry ORR_thermo
#161 opened by imondal8007 - 0
- 0
Output variables: Conversion
#159 opened by lschm777 - 8
Blank squares in output plots
#137 opened by siqiwang55 - 5
examples can not run with python 3.6
#114 opened by Angel-Jia - 0
calculation of formation energy of isomer(molecule)
#157 opened by KS-spec - 2
Error Running CatMAP reactionModel
#155 opened by Shedo28 - 2
Error in running the CATMAP ReactionModel
#106 opened by lrjohnson494 - 4
How to calculate an integral_formation_energy?
#152 opened by KS-spec - 1
NameError: name 'null' is not defined
#153 opened by HetCatChem91 - 0
Changing name of "formation_energy" field in input files to better reflect what that term represents
#150 opened by AdityaSavara - 0
How to output the clean site results?
#147 opened by xnmao - 1
Error with manually defined species_name
#146 opened by lschm777 - 1
ValueError: Frequency vectors have different lengths
#145 opened by KS-spec - 0
Tutorial update request
#139 opened by 755452800 - 1
solved after updating catmap - finding adsorbate-adsorbate interaction parameters (Python 3)
#144 opened by efremowlad - 0
How to analyze reaction conditions as a function of a just one thermodynamic discriptor?
#143 opened by lakshithajasin - 0
regarding getting error in my .py file when i am running it. anyone could help me in this
#142 opened by deepakpatil-coder - 0
Adsorbate interaction tutorial
#141 opened by Lillejanur - 4
Type error
#130 opened by Lillejanur - 0
How to include pre-determined activation barriers
#140 opened by kra268 - 0
the tutorial ORR scaling
#138 opened by GengSS - 4
Scaling relations from 1 surface
#41 opened by khurlbutt - 2
TYPE_ERROR
#135 opened by Alvarobrt98 - 0
How to export the result data in *.txt format ?
#136 opened by J-Plankton - 3
- 2
Use descriptor via "dummy" site does not work
#118 opened by lixinyuu - 3
Please Update Tutorial& TableParser._separator
#131 opened by paptigshiyf - 1
how to mapped the production rate of one product?
#129 opened by zc-belief - 2
- 1
- 1
can't use catmap
#128 opened by shandongunivesity - 1
Сan't save the pickle file while reading *.log file (python 2.7 and python 3.6)
#124 opened by efremowlad - 1
mkm_job.py recursive process fail
#122 opened by reduck96 - 1
Version dependency of python3 and related packages
#119 opened by reduck96 - 0
CatMAP is not compatible with ASE 3.17.0
#112 opened by mhangaard - 1
irreversible elementary step
#103 opened by tuhinsk - 0
- 0
how to write reaction mechanism with co-adsorption
#108 opened by mingxia323 - 0
Update adsorbate-adsorbate interaction tutorial
#90 opened by ajmedford - 2
Create tutorial for custom gas species
#82 opened by ajmedford - 2
Implement more robust rootfinding algorithm
#70 opened by chuanshi - 0
Improve handling of "trivial solutions"
#78 opened by ajmedford - 0
- 0
Documentation Improvements
#50 opened by ajmedford