Topic: atomistic-simulations Goto Github
Some thing interesting about atomistic-simulations
Some thing interesting about atomistic-simulations
atomistic-simulations,Real time molecular dynamics in the browser using LAMMPS
User: andeplane
atomistic-simulations,Build atomistic structures such as grain boundaries with Python
User: aplowman
atomistic-simulations,A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
User: aplowman
atomistic-simulations,Input file writers and output file readers for the density functional theory code CASTEP.
User: aplowman
atomistic-simulations,Spring
User: arh89
atomistic-simulations,Solve the d2min field of two configurations
User: binxu-stack
atomistic-simulations,LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
User: binxu-stack
atomistic-simulations,Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
User: boyarchenkov
atomistic-simulations,A python interface for SIMPSON
User: carlosbornes
Home Page: https://carlosbornes.github.io/simpyson/
atomistic-simulations,codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"
Organization: cccofficial
atomistic-simulations,Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Organization: cedergrouphub
Home Page: https://doi.org/10.1038/s42256-023-00716-3
atomistic-simulations,A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials
User: chiang-yuan
Home Page: https://chiang-yuan.github.io/muse/
atomistic-simulations,CREST - A program for the automated exploration of low-energy molecular chemical space.
Organization: crest-lab
Home Page: https://crest-lab.github.io/crest-docs/
atomistic-simulations,A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Organization: deepmodeling
Home Page: https://docs.deepmodeling.com/projects/dpti
atomistic-simulations,DFTB+ general package for performing fast atomistic simulations
Organization: dftbplus
Home Page: http://www.dftbplus.org
atomistic-simulations,Grand canonical optimization of grain boundary phases.
User: enze-chen
atomistic-simulations,FLAME: a library for atomistic modeling environments
User: flame-code
atomistic-simulations,Python tool to manipulate Gaussian cube files
User: funkymunkycool
atomistic-simulations,Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
User: funkymunkycool
atomistic-simulations,Semiempirical Extended Tight-Binding Program Package
Organization: grimme-lab
Home Page: https://xtb-docs.readthedocs.io/
atomistic-simulations,KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
User: hegoimanzano
atomistic-simulations,Fully loaded atomistic modeling environment
User: htahmasbi
atomistic-simulations,ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.
User: karpathyan
atomistic-simulations,A cookbook wtih recipes for atomic-scale modeling of materials and molecules
Organization: lab-cosmo
Home Page: https://lab-cosmo.github.io/atomistic-cookbook
atomistic-simulations,A curated list of Python packages related to chemistry
User: lmmentel
atomistic-simulations,basic monte carlo and molecular dynamics
User: lmpizarro
atomistic-simulations,Tracking citations of atomistic simulation engines
User: ltalirz
Home Page: https://atomistic.software
atomistic-simulations,Universal extensible molecular simulation engine
Organization: lumol-org
Home Page: http://lumol.org/
atomistic-simulations,Cassandra is a Monte Carlo package to conduct atomistic simulations.
Organization: maginngroup
Home Page: https://cassandra.nd.edu/
atomistic-simulations,Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Organization: marrink-lab
atomistic-simulations,ASE-compatible calculator for DFTK
User: mfherbst
Home Page: https://docs.dftk.org
atomistic-simulations,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
atomistic-simulations,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
atomistic-simulations,Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
User: morrowchem
atomistic-simulations,A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.
User: mulskips
Home Page: https://mulskips.readthedocs.io/en/latest/
atomistic-simulations,Scripts related to the Alloy Theoretic Automated Toolkit
Organization: phillpot-group
atomistic-simulations,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
atomistic-simulations,Manipulation of molecules adsorbed on a substrate.
User: rgaveiga
atomistic-simulations,Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)
User: ryokbys
atomistic-simulations,This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
User: sedaoturak
Home Page: https://www.quantum-espresso.org/
atomistic-simulations,Bottom-up topology maker for LAMMPS
Organization: singroup
atomistic-simulations,Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)
Organization: singroup
atomistic-simulations,A series of recipes and tutorials on how to use python scripting with OVITO
User: stefanbringuier
Home Page: https://stefanbringuier.github.io/HowToSOVITO/
atomistic-simulations,Generate, naively, an atomic polycrystalline sample.
User: stefanbringuier
atomistic-simulations,AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
Organization: tilde-lab
atomistic-simulations,Curated list of known efforts in materials informatics, i.e. in modern materials science
Organization: tilde-lab
atomistic-simulations,Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Organization: tilde-lab
atomistic-simulations,JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Organization: usnistgov
Home Page: https://pages.nist.gov/jarvis/
atomistic-simulations,Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
Organization: vectorinstitute
Home Page: https://vectorinstitute.github.io/AtomGen/
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