26 skills found
lammpstutorials / Lammpstutorials.github.ioLAMMPS tutorials for both beginners and advanced users
tgraphite / Reax ToolsA high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
cagrikymk / JAX ReaxFFJAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
dadaoqiuzhi / RMD DiggingRMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.
by-student-2017 / Lammps Education Reaxff WinNo description available
fenggo / I ReaxFFI-ReaxFF: stand for Intelligent-Reactive Force Field
yiming-xu / LAMMPS SimulationSimulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
jkitchin / Python Reaxffpython wrappers for generating training files for the ReaxFF code
winterPack / ReaxFF OptimizationTraining code used to optimize reaxff force field (via LAMMPS)
msehabibur / ReaxFF LAMMPS Script For Tensile Test Upon OxidationThis reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally, tensile tests are carried out to determine how oxidation affects the tensile strength of samples. Note that one might need to keep all the 3 files that are the LAMMPS script, force field, and coordinate files in the same directory while running simulations. For more insights, please take a look at the following paper: "High temperature oxidation of monolayer MoS2 and its effect on mechanical properties: A ReaxFF molecular dynamics study." https://www.sciencedirect.com/science/article/pii/S246802302100448X Also, any unanswered questions can be directed to rahma103@purdue.edu
mz8879813 / LammpsPostprocessingPostprocessing of Lammps outfile to analyze ReaxFF dyanamics data
goranbs / MasterMaster project repository for Gøran Brekke Svaland. Molecular Dynamics using LAMMPS. CLAYFF. REAXFF.
cdaksha / Parametrization CleanRefactored ReaxFF parametrization project (that uses genetic algorithm + artificial neural network) to moreso comply with clean architecture.
hegoimanzano / ReaxFF CementReaxFF potentials for cement based material
fenggo / ReaxFF Nn For LammpsReaxFF-nn mathine learning potentail for usage with lammps
mizu-bai / Try Lammps ReaxFFAn MD Experiment about ReaxFF
paolodeangelis / Enhancing ReaxFFJupyter notebooks used for retraining the ReaxFF force field for the inorganic compound LiF.
annashchygol / ReaxFF Parameters DataBaseTool to generate ReaxFF force fields based on existing DataBase of parameters provided by SCM
yubinshuo / Ybs RPOFOptimization of reaction force field (ReaxFF) parameters by GA, SA, PSO, SOPPI, etc.
tovrstra / Validation Eem Acks2 ReaxffA reference implementation of the charge models in ReaxFF for validation purposes
