Reverse Dependencies of ase

The following projects have a declared dependency on ase:

• 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 chemistry.
• 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
• CryDBkit — ToolKit for building your own Crystal Database
• Crylearn — toolkit for embedding crystal to graphy
• cryspr — Python implementation of crystal structure pre-relaxation and predcition (CrySPR).
• crystal-functions — Functions to be used with the CRYSTAL code.
• CRYSTALClear — Python framework for the CRYSTAL code.
• crystallite-size-calculator — no summary
• CRYSTALpytools — Python tools for the CRYSTAL code developed and mantained by the CRYSTAL code developers.
• curator-torch — Library for implementation of message passing neural networks in Pytorch
• czone — An open source python package for generating nanoscale+ atomic scenes
• dac-sim — no summary
• 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
• dfttoolkit — A collection of python modules and libraries for several DFT codes to handle input and output.
• diep — material representation via the direct integration of the external potential
• diffusivity — diffusivity calculates the diffusion properties by processing trajectory files
• dockonsurf — Code to systematically find the most stable geometry for molecules on surfaces
• dosmaster — DOS(Density Of States) Plot Smartly in Terminal
• dpamber — Some useful tools related to Amber and DP.
• dpdata — Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.
• dpdata-abinit — Dpdata plugin of ABINIT hist file
• dpdata-qdpi — The dpdata plugin for QDPi.
• dpgen — DP-GEN: The deep potential generator
• dpmdtools — DPTools: CLI toolkit and python library for working with deepmd-kit.
• dragonfruit — Workflow tool
• dscribe — A Python package for creating feature transformations in applications of machine learning to materials science.
• dxutils — A small toolbox for computational solid state physics
• e3md — Library for machine learning on physical tensors
• easyunfold — Collection of code for band unfolding
• ectoolkits — ElectroChemical Toolkit(ECToolkit), the package to calculate electrochemical results from atomistic simulations.
• effmass — An effective mass package
• elastensor — A package designed to assist with the creation of 3rd order elastic constants from DFT
• elastic — Extension for ASE to calculate elastic constants
• elasticnet — Predict the mechanical properties of multi-component transition metal carbides (MTMCs).
• elastool — Elastic tool for zero and finite-temperature elastic constants and mechanical properties calculations
• enstelco — ENergy-STrain ELastic COnstant calculations made simple!
• environmentfinder — Tool for finding atomic environments in crystal structures
• esma — Quantum Espresso automation tool
• espresso-machine — Quantum Espresso automation tool
• excitingscripts — Executable command-line scripts for working with the exciting code.
• excitingtools — Utilities for aiding in the construction of exciting inputs and the postprocessing exciting outputs.
• expectra — Code for simulating EXAFS calculations from molecular dynamics trajectories or normal modes using FEFF
• express-py — EXcellent PRoperty Extractor and Serializer.
• extxyz — no summary
• faare — faare
• fairchem-applications-cattsunami — Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
• fairchem-core — Machine learning models for use in catalysis as part of the Open Catalyst Project
• fairchem-data-oc — Code for generating adsorbate-catalyst input configurations
• fairchem-demo-ocpapi — Python client library for the Open Catalyst API
• fast-grid — Fast grid calculation
• fastatomstruct — no summary
• fastlogfileparser — Parse computational chemistry log files, but fast-ly.
• FermiSoftness — A script for calculating Fermi-Softness.
• fireballpy — Minimalistic Fireball for Python
• firecode — Computational chemistry general purpose ensemble optimizer and transition state builder
• flatgraphene — Generate mono and multilayer graphene geometries
• fortnet-ase — Interfacing Fortnet with the Atomic Simulation Environment
• fortnet-python — Python Tools for the Fortnet Software Package
• fpop — Operators related to first-principles calculation
• g80sxm — Analyse and create figures for Nanonis SPM data
• gblearn — Machine learning grain boundary properties and structure.
• gbsd — A Python package for determining the structures of materials with gradient-based methods.
• gdpx — Automate computational chemistry/materials sciance and machine learning interatomic potential training workflow.
• gpumd-wizard — Material structure processing software
• graph-pes — Potential Energy Surfaces on Graphs
• green-mbtools — Collection of Python tools for quantum many-body simulation using Green Software Package
• grsq — Structure factor and X-ray scattering from radial distribution functions
• gulp_setup — A python script to convert any ase input file to gulp (.gin)
• HamiltonIO — A library for reading/writting Hamiltonian with localized basis set.
• hecss — High Efficiency Configuration Space Sampler
• hiperccat — tools for automating job creation and management for DFT calculations
• hiphive — High-order force constants for the masses
• hippynn — The hippynn python package - a modular library for atomistic machine learning with pytorch
• HlightReaxMD — Projects for analysis of cascade collision processes and molecular chemical reactions
• hmpol — A package to calculate the moments and polarizabilities of molecules
• hpfitter — Hyperparameter fitter for the Gaussian Process from GP-atom
• htdefects — A Python library for high-throughput defect calculations
• htflow-utils — utility functions and classes for SurfFlow and TriboFlow
• HTMACat — A high-throughput modeling, calculation, and analysis framework for catalytic reaction processes.
• htscf — High-throughput computing flow
• htsct — High-throughput computing tools
• hzdplugins — plugins for my own research
• ifes-apt-tc-data-modeling — Foster exchange about data models and work towards clear specifications of file formats and data models in the research fields of atom probe tomography and related field-ion microscopy (atom probe microscopy).
• imgraph — Graph Neural Network Library Built On Top Of PyTorch and PyTorch Geometric
• ions — A python library for studying ionic conductors
• ipsuite — A suite of tools for machine learned interatomic potentials.
• ipyatom — a package primarily for interfacing ase/pymatgen with ipyvolume/matplotlib