Alternatives and similar repositories for mcse

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

• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆44Updated last month
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆34Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated 10 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆14Updated 3 weeks ago
• isayevlab / aimnetcentral
  ☆43Updated last month
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆62Updated last week
• qcscine / chemoton
  ☆53Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆44Updated last year
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆46Updated 3 weeks ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 4 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 6 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆57Updated 7 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆24Updated 2 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago