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grrmsv Public
A GUI tool to visualize GRRM log files, only for single-log type jobs (MIN, SADDLE, FREQ, IRC, LUP).
Python MIT License UpdatedNov 13, 2024 -
xtbscan Public
Windows GUI for running PES scan by xTB
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grrm2xtb Public
A python3 script to use XTB for GRRM.
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grrm2xtb_cpp Public
Direct Interface to XTB and GRRM
DIGITAL Command Language MIT License UpdatedOct 15, 2024 -
gauprep Public
GUI tool to generate various Gaussian Job files
Python MIT License UpdatedSep 12, 2024 -
xtboptts Public
GUI tool for transition state (saddle point) optimization wiht XTB and geomeTRIC.
Python MIT License UpdatedSep 11, 2024 -
aseneb Public
GUI tool to run NEB calculation using ASE and Gaussian16 or XTB binary.
Python GNU Lesser General Public License v2.1 UpdatedSep 7, 2024 -
GoodVibes Public
Forked from patonlab/GoodVibesCalculate quasi-harmonic free energies from Gaussian output files with tempera 45E7 ture and other corrections
Python MIT License UpdatedNov 6, 2021 -
crest_docker Public
Dockerfile for running crest (for windows users)
Dockerfile UpdatedSep 21, 2021 -
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xtb_windows_build Public
Notes for compiling Grimms's XTB program on Windows 10
UpdatedAug 22, 2021
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