manny405 / mcseLinks
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
☆15Updated 3 years ago
Alternatives and similar repositories for mcse
Users that are interested in mcse are comparing it to the libraries listed below
Sorting:
- ☆35Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- MLP training for molecular systems☆55Updated last month
- tmQM dataset files☆63Updated 10 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last month
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- ☆52Updated 3 years ago
- A lightweight script to make vector images of molecules☆14Updated 3 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 9 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆25Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last week
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago
- AIMNet-NSE model☆46Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- MACE-OFF23 models☆58Updated 11 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Updated 6 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆28Updated 3 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆68Updated last month
- ☆31Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago