Alternatives and similar repositories for Architector:

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

• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆45Updated 5 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆25Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆37Updated 3 weeks ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆18Updated last year
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆70Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆31Updated 10 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated this week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆32Updated 3 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆36Updated 6 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆18Updated 5 years ago
• WilmerLab / mofun
  ☆22Updated last year
• zincware / rdkit2ase
  ☆10Updated this week
• lcmd-epfl / cell2mol
  ☆26Updated last month
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• qcscine / chemoton
  ☆45Updated 6 months ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 8 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 4 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• imagdau / aseMolec
  ☆24Updated 10 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆50Updated 6 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated this week
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆40Updated 2 months ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆31Updated 2 weeks ago