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.
• agility — Analysis tool for simulations of grain boundaries and interfaces
• ai2-kit — no summary
• aidsorb — Python package for deep learning on molecular point clouds.
• 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-inq — The official AiiDA plugin for INQ.
• aiida-kkr — AiiDA plugin for the JuKKR codes
• aiida-mlip — machine learning interatomic potentials aiida plugin
• 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-pythonjob — Run Python functions on a remote computer.
• aiida-vasp — AiiDA plugin for running VASP calculations and workflows.
• aiida-workgraph — Design flexible node-based workflow for AiiDA calculation.
• 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.
• aimDIAS — Very fast D/I analysis with aimnet2
• aimnet2-firecode — no summary
• aims-io — Silly aims package to read trajdump files
• airsspy — A wrapper for using AIRSS with python and ase.
• alignn — alignn
• altbc-analyzer — A package for calculating ALTBC in crystal structures.
• 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-db-backends — ASE-DB backends
• 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-quantumespresso — ASE Calculators for Quantum ESPRESSO
• 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
• asesurfacefinder — Machine learned location of chemical adsorbates on high-symmetry surface sites.
• asi4py — A Python wrapper for Atomic Simulation Interface API
• asimtools — A lightweight python package for managing and running atomic simulation workflows
• asr — ASE recipes for calculating material properties
• atomap — Library for analysing atomic resolution images
• atomate2 — atomate2 is a library of materials science workflows
• atomchain — A library to chain the atomic models with applications
• atomistics — Interfaces for atomistic simulation codes and workflows
• AtomPacker — A python package for packing nanoclusters into supramolecular cages
• 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.
• autoplex — Automated machine-learned Potential Landscape explorer
• 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)
• catbench — CatBench: Benchmark of Graph Neural Networks for Adsorption Energy Predictions in Heterogeneous Catalysis
• 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.
• cclib — parsers and algorithms for computational chemistry
• CCNB — no summary
• ccs-fit — Fitting tools for repulsive two body interactions using curvature constrained splines.
• cgcnn2 — Crystal Graph Convolutional Neural Networks
• chem-smores — no summary
• chemeleon — A Text-guided Crystal Structure Generation Model
• chemio — Quantum Chemical Softwares Input Generater & Output Parser
• chgnet — Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling
• chic-lib — Coarse-grainig hybrid and inorganic crystals (CHIC)
• clease — CLuster Expansion in Atomistic Simulation Environment
• clease-gui — GUI for CLEASE
• clims — Command-Line Interface for Materials Simulations
• Clinamen2 — a versatile implementation of the Cholesky CMA-ES
• clusterX — CELL (aka clusterX) is a python package for building Cluster Expansion models of simple and complex alloys and performing thermodynamical analyses of materials.