Alternatives and similar repositories for template:

Users that are interested in template are comparing it to the libraries listed below

• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆16Updated 3 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 4 months ago
• BlauGroup / HiPRGen
  ☆21Updated 3 months ago
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆12Updated 2 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆14Updated 3 months ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆17Updated 11 months ago
• zincware / rdkit2ase
  ☆10Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 2 weeks ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 3 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 2 weeks ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 5 months ago
• WilmerLab / mofun
  ☆21Updated last year
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated 10 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆30Updated 10 months ago
• lab-cosmo / atomistic-cookbook
  A cookbook with recipes for atomic-scale modeling of materials and molecules
  ☆18Updated this week
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 8 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated this week
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated 3 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆17Updated 6 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆13Updated 3 months ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆13Updated 5 months ago
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆18Updated 3 months ago
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆21Updated this week
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 4 months ago