Reverse Dependencies of ase
The following projects have a declared dependency on ase:
- dftpy — Python3 packages for Density Functional Theory
- 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
- easyunfold — Collection of code for band unfolding
- ectoolkits — Small Package to Postprocessing Results
- effmass — An effective mass package
- 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
- 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
- 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
- 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
- g80sxm — Analyse and create figures for Nanonis SPM data
- gblearn — Machine learning grain boundary properties and structure.
- 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
- grsq — Structure factor and X-ray scattering from radial distribution functions
- 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
- 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 percolation in solids
- ipsuite — A suite of tools for machine learned interatomic potentials.
- ipyatom — a package primarily for interfacing ase/pymatgen with ipyvolume/matplotlib
- ipyoptimade — Jupyter client for searching structures through OPTIMADE API
- ipyvasp — A processing tool for VASP DFT input/output processing in Jupyter Notebook.
- janus-core — Tools for machine learnt interatomic potentials
- jaxmd-tools — no summary
- jittoku — Useful scripts for QE etc.
- kgcnn — General Base Layers for Graph Convolutions with Keras
- kgrid — Reciprocal space sampling for atomistic crystal structures
- KinBot — Automated reaction kinetics for gas-phase species
- kinisi — Efficient estimation of diffusion processes from molecular dynamics.
- kmcos — kMC modeling on steroids
- kultools — Utility package for atomistic simulations using ASE and VASP
- LatticeFinder — This program is designed to give the lattice constants for a 3D crystal lattice or a 2D system, such as graphene (in development).
- lawaf — A library for constructing Lattice and other Wannier functions
- lightshow — A one-stop-shop for writing computational spectroscopy input files
- load-atoms — Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS)
- m3gnet — Materials Graph with Three-body Interactions
- mace-models — Access pre-trained MACE models
- mace-torch — no summary
- macrodensity — no summary
- madas — The MAterials DAta Similarity framework.
- Martinoid — This module was inspired by martinize (http://cgmartini.nl/index.php/tools2/proteins-and-bilayers/204-martinize) and has been created to perform automatic topology building of peptoids within the MARTINI forcefield (v2.1) in the GROMACS program.
- masci_tools — masci-tools is a collection of tools for materials science.
- mat3ra-api-examples — Mat3ra API Examples
- mat3ra-made — MAterials DEfinitions and/or MAterials DEsign library.
- matador-db — MATerial and Atomic Databases Of Refined structures.
- matcalc — Calculators for materials properties from the potential energy surface.
- materialist — no summary
- materials-learning-algorithms — Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
- materials-visualization — Routines to visualize atomic models in jupyter
- matgl — MatGL is a framework for graph deep learning for materials science.
- matid — MatID is a python package for identifying and analyzing atomistic systems based on their structure.
- matminer — matminer is a library that contains tools for data mining in Materials Science
- matscipy — Generic Python Materials Science tools
- MAZE-sim — Multiscale Zeolite Atomic simulation Environment (MAZE)
- mbGDML — Create, use, and analyze machine learning potentials within the many-body expansion framework
- MCPoly — Useful tools for Computational Chemistry for polymers
- MDANSE — MDANSE Core package - Molecular Dynamics trajectory handling and analysis code
- mddatasetbuilder — A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS trajectories automatically.
- mechviz — MechViz -- Python-based toolkit for the analysis and visualization of mechanical properties of materials
- mff — Gaussian process regression to extract non-parametric 2- and 3- body force fields.
- miko-analyzer — Analyzing tool for deep learning based chemical research.
- mincepy-sci — Plugins to enable common scientific and machine learning type to be saved by mincePy