uiocompcat / tmQMgLinks
Repository for the tmQMg dataset files and analysis scripts.
☆14Updated last month
Alternatives and similar repositories for tmQMg
Users that are interested in tmQMg are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated 2 weeks ago
- MACE-OFF23 models☆53Updated 10 months ago
- ☆43Updated 2 months ago
- tmQM dataset files☆58Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Repository for the tmQMg-L dataset files.☆13Updated 8 months ago
- ☆64Updated 3 weeks ago
- QM-based enzyme model generation and validation.☆15Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆17Updated last year
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Updated 5 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Algorithms to analyze and predict molecular structures☆24Updated 5 months ago
- AIMNet-NSE model☆46Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- A package for all physics based/related models☆53Updated last year
- Depiction of Potential Energy Surfaces☆18Updated 2 months ago
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- ☆50Updated 3 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆13Updated 2 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 7 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆26Updated 4 months ago