Ecosyste.ms: Repos

An open API service providing repository metadata for many open source software ecosystems.

GitHub topics: ab-initio-simulations

mzjb/DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

Language: Python - Size: 679 KB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 185 - Forks: 42

gmp007/smatool

Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures

Language: Python - Size: 9.98 MB - Last synced: 8 days ago - Pushed: 8 days ago - Stars: 11 - Forks: 3

MineralsCloud/ExpressCommands.jl

The command-line interface of Express.jl

Language: Julia - Size: 590 KB - Last synced: 9 days ago - Pushed: 10 days ago - Stars: 0 - Forks: 0

MineralsCloud/QuantumESPRESSOBase.jl

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

Language: Julia - Size: 1.93 MB - Last synced: 8 days ago - Pushed: 9 days ago - Stars: 13 - Forks: 0

kousuke-nakano/turbogenius

Python wrappers for TurboRVB

Language: Python - Size: 6.85 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 6 - Forks: 2

nakib/elphbolt

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

Language: Fortran - Size: 12.2 MB - Last synced: 19 days ago - Pushed: 20 days ago - Stars: 36 - Forks: 23

huangli712/Zen

A Modern DFT + DMFT Computation Framework

Language: Fortran - Size: 91.6 MB - Last synced: about 2 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

HopTB/HopTB.jl

Tight-binding package written in Julia

Language: Julia - Size: 370 KB - Last synced: 18 days ago - Pushed: 6 months ago - Stars: 46 - Forks: 6

sissaschool/turborvb

Quantum Monte Carlo package, TurboRVB

Language: Fortran - Size: 22.7 MB - Last synced: 2 months ago - Pushed: 3 months ago - Stars: 28 - Forks: 6

shry-project/SHRY

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

Language: Python - Size: 3.38 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 0 - Forks: 1

aimat-lab/NNsForMD

Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

Language: Python - Size: 2.13 MB - Last synced: 24 days ago - Pushed: over 1 year ago - Stars: 10 - Forks: 4

sowmyamanojna/Ab-initio-Synthesis-of-Amino-Acids

This repository contains all material related to the project done as a part of the course Computational Systems Biology (BT5240) in the Spring 2020 semester.

Language: HTML - Size: 261 MB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0

amirhajibabaei/AutoForce

Sparse Gaussian Process Potentials

Language: Python - Size: 1.63 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 25 - Forks: 13

ninjab3381/nmr_glycerol

Study of molecular motion of Glycerol using NMR modeling and simulations

Language: Python - Size: 32.3 MB - Last synced: 10 months ago - Pushed: about 3 years ago - Stars: 1 - Forks: 0

mzjb/xDeepH

Extended DeepH (xDeepH) method for magnetic materials.

Language: Python - Size: 116 KB - Last synced: 12 months ago - Pushed: 12 months ago - Stars: 15 - Forks: 0

quantumVITAS/quantumVITAS

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

Language: Java - Size: 6.08 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 53 - Forks: 9

Hop-developers/Hop.jl 📦

Hop.jl has been renamed to HopTB.jl and moved to https://github.com/HopTB/HopTB.jl

Language: Julia - Size: 200 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 5 - Forks: 0

MineralsCloud/Pseudopotentials.jl

A Julia package that provides operations of a database with pseudopotential datasets

Language: Julia - Size: 621 KB - Last synced: 17 days ago - Pushed: almost 2 years ago - Stars: 1 - Forks: 0

nuwan-d/ab_initio_md_polymer

VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

Size: 51.8 KB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 1 - Forks: 0

amirhajibabaei/easy-meta-md

symbolic collective variable definitions and automation of metadynamics

Language: Python - Size: 66.4 KB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

Related Keywords
ab-initio-simulations 20 physics 5 density-functional-theory 4 molecular-dynamics 4 quantum-espresso 4 first-principles-calculations 3 electronic-structure 3 julia-package 3 metadynamics-simulations 2 metadynamics 2 chemistry 2 molecular-dynamics-simulation 2 tight-binding 2 condensed-matter-physics 2 turborvb 2 quantum-monte-carlo 2 materials-science 2 hamiltonian 2 equivariant-network 2 dft 2 deeph 2 pytorch 2 command-line-tool 1 urey-miller 1 gaussian-processes 1 machinelearning 1 sparse-gaussian-processes 1 glycerol 1 larmor-frequency 1 materials-engineering 1 materials-engineering-student 1 modeling 1 molecular-simulation 1 montavistahighschool 1 niranjan-bhatia 1 nmr 1 nmr-spectroscopy 1 research 1 research-project 1 simulation-modeling 1 simulations 1 spectroscopy 1 graphical-user-interface 1 javafx 1 database 1 pseudopotentials 1 vasp 1 ab-initio 1 free-energy 1 cli 1 workflows 1 tensile-test-data-analysis 1 strength-of-materials 1 python 1 indentation-strength 1 first-principles-molecular-dynamics 1 boltzmann-transport 1 charge-conductivity 1 coarray-fortran 1 drag-effect 1 electron-phonon-coupling 1 gpu-acceleration 1 openacc 1 opencoarrays 1 phonon-phonon-coupling 1 thermal-conductivity 1 thermoelectricity 1 dynamical-mean-field-theory 1 strongly-correlated-systems 1 energy-storage-capacity 1 high-entropy-alloys 1 high-performance-computing 1 excited-states 1 machine-learning 1 julia 1 neural-network 1 potentials 1 bt5240 1 iitm 1