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
  ☆43Updated last week
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆34Updated 3 years ago
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆13Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆20Updated 6 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆55Updated 7 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆15Updated last month
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆31Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 8 months ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆21Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆15Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• duartegroup / metallicious
  ☆17Updated last year
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆25Updated 4 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆64Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 4 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 3 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated 2 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago