Reverse Dependencies of ase
The following projects have a declared dependency on ase:
- abinitostudio — A studio for first-principles calculations.
- abTEM — no summary
- Adsorber — This program is designed to adsorb molecules to the surface of a cluster in all various ways..
- aflow — Python API for searching AFLOW database.
- agat — Atomic Graph ATtention networks for predicting atomic energies and forces.
- ai2-kit — no summary
- aiida-aimall — A plugin to interface AIMAll with AiiDA
- aiida-ase — The official AiiDA plugin for ASE.
- aiida-atoms — AiiDA demo plugin that wraps the `diff` executable for computing the difference between two files.
- aiida-bigdft — Translation layer for AiiDA-PyBigDFT
- aiida-castep — AiiDA plugin for CASTEP
- aiida-common-workflows — Package that defines common interfaces for workflows that are implemented in AiiDA for various quantum engines.
- aiida-core — AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.
- aiida-cp2k — The official AiiDA plugin for CP2K.
- aiida-cp2k-ng — The CP2K plugin for the AiiDA workflow and provenance engine.
- aiida-crystal17 — AiiDA plugin for running the CRYSTAL17 code
- aiida_eos — AiiDA plugin to calculate the equation of state of a material.
- aiida-gaussian — AiiDA plugin for the Gaussian quantum chemistry software.
- aiida-gulp — AiiDA plugin for running the GULP MD code
- aiida-icl — AiiDA plugin interfacing with the Imperial College London cx1 HPC
- aiida-kkr — AiiDA plugin for the JuKKR codes
- aiida-nanotech-empa — AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.
- aiida-orca — AiiDA-Orca plugin
- aiida-phonopy — The official AiiDA plugin for Phonopy
- aiida-wannier90 — AiiDA Plugin for the Wannier90 code
- aiidalab-eln — Package that integrates AiiDAlab with Electronic Laboratory Notebooks.
- aiidalab-widgets-base — Reusable widgets for AiiDAlab applications.
- aim2dat — Automated Ab-Initio Materials Modeling and Data Analysis Toolkit: Python library for pre-, post-processing and data management of ab-initio high-throughput workflows for computational materials science.
- airsspy — A wrapper for using AIRSS with python and ase.
- alignn — alignn
- amcheck — amcheck is the program (and a library) to check, based on the symmetry arguments, whether a given material is an altermagnet.
- amof — A python package to analyze Molecular Dynamics (MD) trajectories of amorphous Metal-Organic Frameworks (MOFs).
- apax — Atomistic Learned Potential Package in JAX
- architector — The architector python package - for 3D inorganometallic complex design.
- asaplib — Automatic Selection And Prediction tools for materials and molecules
- asciimol — An ASCII molecule viewer.
- ase-cogef — COnstrained Geometries simulate External Force
- ase-extension — no summary
- ase-gpatom — no summary
- ase-grain — An async wrapper for ASE
- ase-notebook — Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook
- ase-stubs — Stub files for the Atomic Simulation Environment package.
- ase2sprkkr — ASE (atomic simulation environment) interface to SPRKKR
- asedb — SQLAlchemy model for ASE Atoms objects
- asedftk — DFTK-based calculator for ASE
- aseqe — Python API for the Quantum Espresso software
- asi4py — A Python wrapper for Atomic Simulation Interface API
- asr — ASE recipes for calculating material properties
- atomap — Library for analysing atomic resolution images
- atomate2 — atomate2 is a library of materials science workflows
- atomistics — Interfaces for atomistic simulation codes and workflows
- atomrdf — Ontology based structural manipulation and quering
- auglichem — Data augmentation of molecules and crystals.
- autocat — Tools for automated generation of catalyst structures and sequential learning
- AuToGraFS — Generator for topological frameworks and chemical structures.
- AutoSteper — Automated Stepwise Addition Procedure for Extrafullerene.
- banddownfolder — Downfold Hamiltonian
- batoms — A Python package for creating, editing and rendering atoms and molecules structures using Blender.
- BayesOpt4dftu — no summary
- bilayer-letb — LETB model for twisted bilayer graphene
- BVLain — The Bond valence site energy calculator
- car2lammpsdata — car2lammpsdata
- CASTEP-dispersion — CASTEP utility for plotting band structures and phonon dispersions.
- castep2fs — CASTEP utility for calculating Fermi surfaces and related properties.
- CASTING — A continuous action space tree search for inverse design (CASTING)
- catflow — Analyzing tool for deep learning based chemical research.
- Cathub — Python API for the Surface Reactions database on Catalysis-Hub.org
- CatKit — General purpose tools for high-throughput catalysis.
- cavd — Crystal structure Analysis by Voronoi Decomposition
- cclib — parsers and algorithms for computational chemistry
- CCNB — no summary
- ccs-fit — Fitting tools for repulsive two body interactions using curvature constrained splines.
- chem-smores — no summary
- chemio — Quantum Chemical Softwares Input Generater & Output Parser
- chgnet — Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling
- chic-lib — A set of tools for coarse-graining and back-mapping frameworks.
- clease — CLuster Expansion in Atomistic Simulation Environment
- clease-gui — GUI for CLEASE
- clims — Command-Line Interface for Materials Simulations
- clusterX — CELL (aka clusterX) is a python package for building Cluster Expansion models of simple and complex alloys and performing thermodynamical analyses of materials.
- cmlkit — Machine learning tools for computational chemistry and condensed matter physics
- combinemols3d — Combine 2 molecules in 3D by sample.
- comp-chem-utils — Utilities for computational catalysis.
- cp2k-helper — A package to help accelerate working with cp2k
- Cp2kData — A Small Package to Postprocess Cp2k Output
- cpctools — A package for analysing molecular systems
- crystal-functions — Functions to be used with the CRYSTAL code.
- CRYSTALpytools — Python tools for the CRYSTAL code developed and mantained by the CRYSTAL code developers.
- czone — An open source python package for generating nanoscale+ atomic scenes
- DebyeCalculator — A vectorised implementation of the Debye Equation on CPU and GPU
- decaf-espresso — Light-weight ASE calculator wrapper for Quantum Espresso.
- deepmd-kit — A deep learning package for many-body potential energy representation and molecular dynamics
- deepmd-kit-cu11 — A deep learning package for many-body potential energy representation and molecular dynamics
- deltascf-aims — Application to test calculation of core holes in FHI-aims
- dft-python-api — Python DFT code APIe
- dftd-labeler — A convenience tool to label structures with DFT dispersion corrections.
- dftd3 — Python API of the DFT-D3 project
- dftinputgen — Unopinionated library to generate input files for DFT codes
- dftpy — Python3 packages for Density Functional Theory
- diffusivity — diffusivity calculates the diffusion properties by processing trajectory files