Alternatives and similar repositories for mcse

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

• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated 7 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆10Updated 5 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆18Updated 8 months ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• Shen-Group / E2GNN
  ☆15Updated 7 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 11 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆28Updated 8 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆38Updated last month
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆18Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆33Updated 4 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆33Updated 5 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆22Updated 6 months ago
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆12Updated 10 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆35Updated 10 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated this week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 weeks ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• icomse / 9th_workshop_ml_for_molecules
  Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
  ☆11Updated 3 weeks ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆27Updated last month
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆9Updated 7 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• lcmd-epfl / cell2mol
  ☆26Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆30Updated 3 years ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 6 months ago