Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
☆15May 30, 2022Updated 4 years ago
Alternatives and similar repositories for mcse
Users that are interested in mcse are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated last year
- Arjuna Public Documentation for Users☆14May 25, 2023Updated 3 years ago
- ☆14Sep 10, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Molecular Crystal Representation from Transformer☆17Dec 19, 2024Updated last year
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- Encoding chemistry to interpret crystallographic data☆30Updated this week
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14May 2, 2026Updated 2 months ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Dec 1, 2022Updated 3 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Parse the Drugs@FDA data into a postgres DB☆11Dec 8, 2022Updated 3 years ago
- A shell script for creating a SQL database from weekly Drugs@FDA snapshot data.☆13Oct 29, 2021Updated 4 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A python utility to convert between XYZ and Z-matrix geometries.☆43Jul 21, 2022Updated 4 years ago
- Bayesian optimization used for kuka workflow☆20Mar 21, 2023Updated 3 years ago
- ☆26Jul 2, 2023Updated 3 years ago
- Back of the battery calculator with Intercalation Station☆20Jun 20, 2023Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆80May 28, 2026Updated last month
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- Computational Chemistry☆27Jul 11, 2025Updated last year
- A two-phase (water + gas) reactive transport model, written in Julia, that also simulates geochemical reactions between water-gas-mineral…☆13May 8, 2017Updated 9 years ago
- Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user inte…☆18Updated this week
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆55Apr 20, 2025Updated last year
- Unsupervised learning of structure in systems of interacting particles.☆13Nov 13, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Genarris is a random molecular crystal structure generator.☆35Jul 9, 2026Updated 2 weeks ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆48Jul 14, 2026Updated last week
- Machine Learning Introduction for a Material Scientist☆20Aug 23, 2021Updated 4 years ago
- ☆18Dec 5, 2025Updated 7 months ago
- G-SchNet - a generative model for 3d molecular structures☆144Mar 24, 2023Updated 3 years ago
- A simple software for constructing artificial binary microstructures in 2D or 3D☆18Mar 6, 2026Updated 4 months ago