Alternatives and similar repositories for minervachem

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

• JacksonBurns / astartes
  Better Data Splits for Machine Learning
  ☆90Updated 2 months ago
• Cascella-Group-UiO / HyMD
  Massively parallel hybrid particle-field molecular dynamics in Python.
  ☆29Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆74Updated 2 weeks ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆21Updated last month
• materials-data-facility / awesome-bayesian-optimization
  ☆43Updated last year
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• edgarsmdn / GH-GNN
  Gibbs-Helmholtz Graph Neural Network
  ☆19Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆76Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• MolSSI-Education / python-package-best-practices
  Hands-on workshop showing good software development practices to create a Python package.
  ☆42Updated 4 months ago
• sparks-baird / dist-matrix
  Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.
  ☆18Updated 11 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆25Updated last week
• WardLT / applied-ai-for-materials
  Course materials for "Applied AI for Materials Science and Engineering"
  ☆68Updated 3 years ago
• automatedchemistry / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆19Updated last week
• openpathsampling / ops_tutorial
  Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
  ☆16Updated this week
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 3 years ago
• geem-lab / overreact
  ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
  ☆61Updated last week
• heid-lab / chemtorch
  Modular deep learning framework for chemical reactions
  ☆56Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆64Updated last week
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆81Updated 6 years ago
• CederGroupHub / sparse-lm
  Sparse Linear Regression Models
  ☆19Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• EmilSkaaning / DeepStruc
  DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
  ☆26Updated 2 years ago
• hsidky / srv
  ☆14Updated 5 years ago